methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

C14H14ClNO3 — CID 168684387

IUPACmethyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(C(=O)OC)c2)C1
InChIInChI=1S/C14H14ClNO3/c1-3-9-4-13(17)16(8-9)12-6-10(14(18)19-2)5-11(15)7-12/h3,5-7,9H,1,4,8H2,2H3
InChIKeyLZUKOQCNJMNRFX-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168684387) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168684387
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Namemethyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(C(=O)OC)c2)C1
InChIInChI=1S/C14H14ClNO3/c1-3-9-4-13(17)16(8-9)12-6-10(14(18)19-2)5-11(15)7-12/h3,5-7,9H,1,4,8H2,2H3
InChIKeyLZUKOQCNJMNRFX-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690794
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
methyl 5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168684351
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
propan-2-yl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168683979
ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684150
methyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoate
CID 168684318

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (CID 168684387) is methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is C=CC1CC(=O)N(c2cc(Cl)cc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is LZUKOQCNJMNRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-9-4-13(17)16(8-9)12-6-10(14(18)19-2)5-11(15)7-12/h3,5-7,9H,1,4,8H2,2H3.
What are the key properties of methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 279.72 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168684387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).