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CID 3345530

PubChem CID
3345530
Structure
CID 3345530_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
289.25 g/mol
Dates
  • Create:
    2005-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 3345530.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-amino-6-methyl-4-oxo-1H-pyrimidin-5-yl)-4-nitrobenzamide

2.1.2 InChI

InChI=1S/C12H11N5O4/c1-6-9(11(19)16-12(13)14-6)15-10(18)7-2-4-8(5-3-7)17(20)21/h2-5H,1H3,(H,15,18)(H3,13,14,16,19)

2.1.3 InChIKey

WWBBEOGPLLAKRE-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CC1=C(C(=O)N=C(N1)N)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Molecular Formula

C12H11N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.25 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
289.08110385 g/mol
Property Name
Monoisotopic Mass
Property Value
289.08110385 g/mol
Property Name
Topological Polar Surface Area
Property Value
142A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
540
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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