2-chloro-6-cyano-3-nitrobenzoic acid

C8H3ClN2O4 — CID 131489315

IUPAC2-chloro-6-cyano-3-nitrobenzoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H3ClN2O4/c9-7-5(11(14)15)2-1-4(3-10)6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyHOLRCCNDNJTECF-UHFFFAOYSA-N
MW226.57 g/mol
LogP1.82
Rot. Bonds2

About 2-chloro-6-cyano-3-nitrobenzoic acid

2-chloro-6-cyano-3-nitrobenzoic acid (PubChem CID 131489315) has the molecular formula C8H3ClN2O4 and a molecular weight of 226.57 g/mol. Its IUPAC name is 2-chloro-6-cyano-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-6-cyano-3-nitrobenzoic acid
PubChem CID131489315
Molecular FormulaC8H3ClN2O4
Molecular Weight226.57 g/mol
Exact Mass225.98
IUPAC Name2-chloro-6-cyano-3-nitrobenzoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H3ClN2O4/c9-7-5(11(14)15)2-1-4(3-10)6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyHOLRCCNDNJTECF-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

6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-chloro-3-nitro-6-sulfanylbenzoic acid
CID 142192680
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784
2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-cyano-3-nitrobenzoic acid?
The IUPAC name of 2-chloro-6-cyano-3-nitrobenzoic acid (CID 131489315) is 2-chloro-6-cyano-3-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-6-cyano-3-nitrobenzoic acid?
The canonical SMILES for 2-chloro-6-cyano-3-nitrobenzoic acid is N#Cc1ccc([N+](=O)[O-])c(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-cyano-3-nitrobenzoic acid?
The InChIKey is HOLRCCNDNJTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O4/c9-7-5(11(14)15)2-1-4(3-10)6(7)8(12)13/h1-2H,(H,12,13).
What are the key properties of 2-chloro-6-cyano-3-nitrobenzoic acid?
2-chloro-6-cyano-3-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-6-cyano-3-nitrobenzoic acid is sourced from PubChem (CID 131489315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).