5-cyano-2-formylbenzoic acid

C9H5NO3 — CID 130827836

IUPAC5-cyano-2-formylbenzoic acid
SMILESN#Cc1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C9H5NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,5H,(H,12,13)
InChIKeyMBWONSBJJJRCJY-UHFFFAOYSA-N
MW175.14 g/mol
LogP1.07
Rot. Bonds2

About 5-cyano-2-formylbenzoic acid

5-cyano-2-formylbenzoic acid (PubChem CID 130827836) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 5-cyano-2-formylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-formylbenzoic acid
PubChem CID130827836
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name5-cyano-2-formylbenzoic acid
SMILESN#Cc1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C9H5NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,5H,(H,12,13)
InChIKeyMBWONSBJJJRCJY-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

3-formyl-4-hydroxybenzonitrile
CID 11789350
3-bromo-4-formylbenzonitrile
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4-cyano-2-iodobenzoic acid
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5-cyano-2-cyclobutylbenzoic acid
CID 118469335
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
CID 142166276
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile
CID 156774981
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
5-cyano-2-ethoxybenzoic acid
CID 51712745
2-benzyl-4-cyanobenzoic acid
CID 174901018

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-formylbenzoic acid?
The IUPAC name of 5-cyano-2-formylbenzoic acid (CID 130827836) is 5-cyano-2-formylbenzoic acid.
What is the SMILES notation for 5-cyano-2-formylbenzoic acid?
The canonical SMILES for 5-cyano-2-formylbenzoic acid is N#Cc1ccc(C=O)c(C(=O)O)c1.
What is the InChIKey of 5-cyano-2-formylbenzoic acid?
The InChIKey is MBWONSBJJJRCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,5H,(H,12,13).
What are the key properties of 5-cyano-2-formylbenzoic acid?
5-cyano-2-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 5-cyano-2-formylbenzoic acid is sourced from PubChem (CID 130827836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).