2-chloro-4-cyano-5-nitrobenzoic acid

C8H3ClN2O4 — CID 119016703

IUPAC2-chloro-4-cyano-5-nitrobenzoic acid
SMILESN#Cc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3ClN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13)
InChIKeyZBZPIINZHYSIJM-UHFFFAOYSA-N
MW226.57 g/mol
LogP1.82
Rot. Bonds2

About 2-chloro-4-cyano-5-nitrobenzoic acid

2-chloro-4-cyano-5-nitrobenzoic acid (PubChem CID 119016703) has the molecular formula C8H3ClN2O4 and a molecular weight of 226.57 g/mol. Its IUPAC name is 2-chloro-4-cyano-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-4-cyano-5-nitrobenzoic acid
PubChem CID119016703
Molecular FormulaC8H3ClN2O4
Molecular Weight226.57 g/mol
Exact Mass225.98
IUPAC Name2-chloro-4-cyano-5-nitrobenzoic acid
SMILESN#Cc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3ClN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13)
InChIKeyZBZPIINZHYSIJM-UHFFFAOYSA-N
XLogP1.82
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.57
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
CID 161054765
CID 161054765
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-5-nitrobenzoic acid?
The IUPAC name of 2-chloro-4-cyano-5-nitrobenzoic acid (CID 119016703) is 2-chloro-4-cyano-5-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-4-cyano-5-nitrobenzoic acid?
The canonical SMILES for 2-chloro-4-cyano-5-nitrobenzoic acid is N#Cc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-cyano-5-nitrobenzoic acid?
The InChIKey is ZBZPIINZHYSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13).
What are the key properties of 2-chloro-4-cyano-5-nitrobenzoic acid?
2-chloro-4-cyano-5-nitrobenzoic acid has a molecular weight of 226.57 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-5-nitrobenzoic acid is sourced from PubChem (CID 119016703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).