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Ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate

PubChem CID
1505517
Structure
Ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate_small.png
Ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 127625-17-6
  • ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
  • ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydro-3-quinolinecarboxylate
  • ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
  • SCHEMBL10473197
Molecular Weight
336.72 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-11
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H13ClN2O5/c1-2-23-15(20)10-7-17(8-3-4-8)12-6-11(16)13(18(21)22)5-9(12)14(10)19/h5-8H,2-4H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OKTIGDGVVZJJRI-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)[N+](=O)[O-])Cl)C3CC3
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C15H13ClN2O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

127625-17-6

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.72 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
336.0512992 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
336.0512992 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
92.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
569
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

7 Information Sources

CONTENTS