2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid

C12H11NO2 — CID 170799967

IUPAC2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C=CCC#N)c1
InChIInChI=1S/C12H11NO2/c1-9-5-6-11(12(14)15)10(8-9)4-2-3-7-13/h2,4-6,8H,3H2,1H3,(H,14,15)
InChIKeyQJOUXWHVHXNJOJ-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.62
Rot. Bonds3

About 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid

2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid (PubChem CID 170799967) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
PubChem CID170799967
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C=CCC#N)c1
InChIInChI=1S/C12H11NO2/c1-9-5-6-11(12(14)15)10(8-9)4-2-3-7-13/h2,4-6,8H,3H2,1H3,(H,14,15)
InChIKeyQJOUXWHVHXNJOJ-UHFFFAOYSA-N
XLogP2.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
CID 170800329
(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
CID 83695516
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
2-(3-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
2-cyano-5-methylbenzoic acid
CID 66570727

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid?
The IUPAC name of 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid (CID 170799967) is 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid?
The canonical SMILES for 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C=CCC#N)c1.
What is the InChIKey of 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid?
The InChIKey is QJOUXWHVHXNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9-5-6-11(12(14)15)10(8-9)4-2-3-7-13/h2,4-6,8H,3H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid?
2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid is sourced from PubChem (CID 170799967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).