2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid

C12H5N5O4 — CID 115944688

IUPAC2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
SMILESN#Cc1ncn(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1C#N
InChIInChI=1S/C12H5N5O4/c13-4-9-11(5-14)16(6-15-9)10-3-7(17(20)21)1-2-8(10)12(18)19/h1-3,6H,(H,18,19)
InChIKeyGOPORAOIHPJDSB-UHFFFAOYSA-N
MW283.20 g/mol
LogP1.22
Rot. Bonds3

About 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid

2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid (PubChem CID 115944688) has the molecular formula C12H5N5O4 and a molecular weight of 283.20 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
PubChem CID115944688
Molecular FormulaC12H5N5O4
Molecular Weight283.20 g/mol
Exact Mass283.03
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
SMILESN#Cc1ncn(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1C#N
InChIInChI=1S/C12H5N5O4/c13-4-9-11(5-14)16(6-15-9)10-3-7(17(20)21)1-2-8(10)12(18)19/h1-3,6H,(H,18,19)
InChIKeyGOPORAOIHPJDSB-UHFFFAOYSA-N
XLogP1.22
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595309
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595750
2-cyano-4-nitrobenzoic acid
CID 14468708
6-(4,5-dicyanoimidazol-1-yl)-2-methylpyridine-3-carboxylic acid
CID 112595037
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
CID 112595426
4-amino-2-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbenzamide
CID 115944574
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 115944797
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid (CID 115944688) is 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid is N#Cc1ncn(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1C#N.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid?
The InChIKey is GOPORAOIHPJDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N5O4/c13-4-9-11(5-14)16(6-15-9)10-3-7(17(20)21)1-2-8(10)12(18)19/h1-3,6H,(H,18,19).
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid?
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid has a molecular weight of 283.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 115944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).