2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid

C14H15NO3 — CID 168685006

IUPAC2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
SMILESC=CC1CC(=O)N(c2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C14H15NO3/c1-3-10-7-12(16)15(8-10)11-6-4-5-9(2)13(11)14(17)18/h3-6,10H,1,7-8H2,2H3,(H,17,18)
InChIKeyAECRXKIBVDXUHB-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.23
Rot. Bonds3

About 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid

2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid (PubChem CID 168685006) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
PubChem CID168685006
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
SMILESC=CC1CC(=O)N(c2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C14H15NO3/c1-3-10-7-12(16)15(8-10)11-6-4-5-9(2)13(11)14(17)18/h3-6,10H,1,7-8H2,2H3,(H,17,18)
InChIKeyAECRXKIBVDXUHB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168702711
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-N,3-dimethylbenzamide
CID 168684989
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(5-amino-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684817
3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168685566
methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate
CID 168684318
1-[2-(aminomethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168685419
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654
4-ethenyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168686481
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-ethenylpyrrolidin-2-one
CID 168686516
N-cyclopropyl-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzamide
CID 168686066
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The IUPAC name of 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid (CID 168685006) is 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The canonical SMILES for 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid is C=CC1CC(=O)N(c2cccc(C)c2C(=O)O)C1.
What is the InChIKey of 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The InChIKey is AECRXKIBVDXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-10-7-12(16)15(8-10)11-6-4-5-9(2)13(11)14(17)18/h3-6,10H,1,7-8H2,2H3,(H,17,18).
What are the key properties of 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid is sourced from PubChem (CID 168685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).