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CID 30699360

PubChem CID
30699360
Structure
CID 30699360_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.39 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30699360.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dimethylamino)-N-[(2S)-5-methylhexan-2-yl]-5-nitrobenzamide

2.1.2 InChI

InChI=1S/C16H25N3O3/c1-11(2)6-7-12(3)17-16(20)14-10-13(19(21)22)8-9-15(14)18(4)5/h8-12H,6-7H2,1-5H3,(H,17,20)/t12-/m0/s1

2.1.3 InChIKey

HREQABLMJJLBFC-LBPRGKRZSA-N

2.1.4 SMILES

C[C@@H](CCC(C)C)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N(C)C

2.2 Molecular Formula

C16H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.39 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
307.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
307.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.2 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
379
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS