5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid

C10H7N3O4 — CID 126666656

IUPAC5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
SMILESN#Cc1ccc(N/C=C/[N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H7N3O4/c11-6-7-1-2-9(8(5-7)10(14)15)12-3-4-13(16)17/h1-5,12H,(H,14,15)/b4-3+
InChIKeyBGQJIJTYIBCOKI-ONEGZZNKSA-N
MW233.18 g/mol
LogP1.42
Rot. Bonds4

About 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid

5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid (PubChem CID 126666656) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
PubChem CID126666656
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
SMILESN#Cc1ccc(N/C=C/[N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H7N3O4/c11-6-7-1-2-9(8(5-7)10(14)15)12-3-4-13(16)17/h1-5,12H,(H,14,15)/b4-3+
InChIKeyBGQJIJTYIBCOKI-ONEGZZNKSA-N
XLogP1.42
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 5290686
3-(2-nitroethenylamino)benzonitrile
CID 68854214
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
5-cyano-2-formylbenzoic acid
CID 130827836
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
4-cyano-2-(methylamino)benzoic acid
CID 130869011
5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057
4-cyano-2-iodobenzoic acid
CID 53404296
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid (CID 126666656) is 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid is N#Cc1ccc(N/C=C/[N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid?
The InChIKey is BGQJIJTYIBCOKI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7N3O4/c11-6-7-1-2-9(8(5-7)10(14)15)12-3-4-13(16)17/h1-5,12H,(H,14,15)/b4-3+.
What are the key properties of 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid?
5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid has a molecular weight of 233.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid is sourced from PubChem (CID 126666656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).