2-(2-cyanoethenyl)-6-methylbenzoic acid

C11H9NO2 — CID 169483683

IUPAC2-(2-cyanoethenyl)-6-methylbenzoic acid
SMILESCc1cccc(C=CC#N)c1C(=O)O
InChIInChI=1S/C11H9NO2/c1-8-4-2-5-9(6-3-7-12)10(8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyLVENNZABMUNSTN-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.23
Rot. Bonds2

About 2-(2-cyanoethenyl)-6-methylbenzoic acid

2-(2-cyanoethenyl)-6-methylbenzoic acid (PubChem CID 169483683) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(2-cyanoethenyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyanoethenyl)-6-methylbenzoic acid
PubChem CID169483683
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-(2-cyanoethenyl)-6-methylbenzoic acid
SMILESCc1cccc(C=CC#N)c1C(=O)O
InChIInChI=1S/C11H9NO2/c1-8-4-2-5-9(6-3-7-12)10(8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyLVENNZABMUNSTN-UHFFFAOYSA-N
XLogP2.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-3-methylphenyl)prop-2-enenitrile
CID 169483088
3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid
CID 70454004
2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid
CID 14870719
3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
CID 169483703
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-(2-cyanoethenyl)benzamide
CID 131884772
2-fluoro-6-methylbenzoic acid
CID 13478132
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
2-acetamido-6-methylbenzoic acid
CID 2801400
3-(2-ethylphenyl)prop-2-enenitrile
CID 76943440
N-[2-(2-cyanoethenyl)phenyl]-2-hydroxyiminoacetamide
CID 169484213

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethenyl)-6-methylbenzoic acid?
The IUPAC name of 2-(2-cyanoethenyl)-6-methylbenzoic acid (CID 169483683) is 2-(2-cyanoethenyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(2-cyanoethenyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(2-cyanoethenyl)-6-methylbenzoic acid is Cc1cccc(C=CC#N)c1C(=O)O.
What is the InChIKey of 2-(2-cyanoethenyl)-6-methylbenzoic acid?
The InChIKey is LVENNZABMUNSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-4-2-5-9(6-3-7-12)10(8)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 2-(2-cyanoethenyl)-6-methylbenzoic acid?
2-(2-cyanoethenyl)-6-methylbenzoic acid has a molecular weight of 187.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethenyl)-6-methylbenzoic acid is sourced from PubChem (CID 169483683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).