3-(1-cyanoisoindol-2-yl)benzoic acid

C16H10N2O2 — CID 14513500

IUPAC3-(1-cyanoisoindol-2-yl)benzoic acid
SMILESN#Cc1c2ccccc2cn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H10N2O2/c17-9-15-14-7-2-1-4-12(14)10-18(15)13-6-3-5-11(8-13)16(19)20/h1-8,10H,(H,19,20)
InChIKeyZMQPPFQMLBFESD-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.20
Rot. Bonds2

About 3-(1-cyanoisoindol-2-yl)benzoic acid

3-(1-cyanoisoindol-2-yl)benzoic acid (PubChem CID 14513500) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(1-cyanoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-cyanoisoindol-2-yl)benzoic acid
PubChem CID14513500
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name3-(1-cyanoisoindol-2-yl)benzoic acid
SMILESN#Cc1c2ccccc2cn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H10N2O2/c17-9-15-14-7-2-1-4-12(14)10-18(15)13-6-3-5-11(8-13)16(19)20/h1-8,10H,(H,19,20)
InChIKeyZMQPPFQMLBFESD-UHFFFAOYSA-N
XLogP3.20
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 126115370
3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid
CID 110448747
3-(4-oxoquinazolin-3-yl)benzoic acid
CID 7749421
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid
CID 90780275
acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
CID 143248982
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
3-cyanobenzoic acid;silver
CID 88821173
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
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benzoic acid;zinc;hydrate
CID 70433930

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(1-cyanoisoindol-2-yl)benzoic acid (CID 14513500) is 3-(1-cyanoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-cyanoisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(1-cyanoisoindol-2-yl)benzoic acid is N#Cc1c2ccccc2cn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-cyanoisoindol-2-yl)benzoic acid?
The InChIKey is ZMQPPFQMLBFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c17-9-15-14-7-2-1-4-12(14)10-18(15)13-6-3-5-11(8-13)16(19)20/h1-8,10H,(H,19,20).
What are the key properties of 3-(1-cyanoisoindol-2-yl)benzoic acid?
3-(1-cyanoisoindol-2-yl)benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 14513500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).