2-cyano-6-formylbenzoic acid

C9H5NO3 — CID 130839915

IUPAC2-cyano-6-formylbenzoic acid
SMILESN#Cc1cccc(C=O)c1C(=O)O
InChIInChI=1S/C9H5NO3/c10-4-6-2-1-3-7(5-11)8(6)9(12)13/h1-3,5H,(H,12,13)
InChIKeyLKRACHJASZPVAE-UHFFFAOYSA-N
MW175.14 g/mol
LogP1.07
Rot. Bonds2

About 2-cyano-6-formylbenzoic acid

2-cyano-6-formylbenzoic acid (PubChem CID 130839915) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-cyano-6-formylbenzoic acid.

Molecular Properties

Compound Name2-cyano-6-formylbenzoic acid
PubChem CID130839915
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name2-cyano-6-formylbenzoic acid
SMILESN#Cc1cccc(C=O)c1C(=O)O
InChIInChI=1S/C9H5NO3/c10-4-6-2-1-3-7(5-11)8(6)9(12)13/h1-3,5H,(H,12,13)
InChIKeyLKRACHJASZPVAE-UHFFFAOYSA-N
XLogP1.07
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Cyanobenzoic acid
CID 12087
Phthalaldehydic acid
CID 8406
3-Carboxybenzaldehyde
CID 12077
2,3-Dimethylbenzoic acid
CID 11782
2-(Cyanomethyl)benzoic acid
CID 81114
3-Cyanobenzoic acid
CID 15875
3-(1-Cyanoethyl)benzoic acid
CID 98370
2-Cyanobenzoic acid
CID 138061
2-(2-Cyanophenyl)benzoic acid
CID 231613
5-Cyano-2-methylbenzoic acid
CID 10374725
2-Formylbenzoate
CID 5082939
3-Methylbenzene-1,2-dicarboxylic acid
CID 35357

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-formylbenzoic acid?
The IUPAC name of 2-cyano-6-formylbenzoic acid (CID 130839915) is 2-cyano-6-formylbenzoic acid.
What is the SMILES notation for 2-cyano-6-formylbenzoic acid?
The canonical SMILES for 2-cyano-6-formylbenzoic acid is N#Cc1cccc(C=O)c1C(=O)O.
What is the InChIKey of 2-cyano-6-formylbenzoic acid?
The InChIKey is LKRACHJASZPVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c10-4-6-2-1-3-7(5-11)8(6)9(12)13/h1-3,5H,(H,12,13).
What are the key properties of 2-cyano-6-formylbenzoic acid?
2-cyano-6-formylbenzoic acid has a molecular weight of 175.14 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-formylbenzoic acid is sourced from PubChem (CID 130839915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).