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

C14H14ClNO3 — CID 168684395

IUPACmethyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2c(Cl)cccc2C(=O)OC)C1
InChIInChI=1S/C14H14ClNO3/c1-3-9-7-12(17)16(8-9)13-10(14(18)19-2)5-4-6-11(13)15/h3-6,9H,1,7-8H2,2H3
InChIKeyCCNOZIXORPQJCQ-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.67
Rot. Bonds3

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

methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168684395) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168684395
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Namemethyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2c(Cl)cccc2C(=O)OC)C1
InChIInChI=1S/C14H14ClNO3/c1-3-9-7-12(17)16(8-9)13-10(14(18)19-2)5-4-6-11(13)15/h3-6,9H,1,7-8H2,2H3
InChIKeyCCNOZIXORPQJCQ-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'}

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Related Compounds

3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168685566
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
1-(2-amino-6-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686471
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-N,3-dimethylbenzamide
CID 168684989
methyl 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-4-fluorobenzoate
CID 168684357
methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684387
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
methyl 5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168684351
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (CID 168684395) is methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is C=CC1CC(=O)N(c2c(Cl)cccc2C(=O)OC)C1.
What is the InChIKey of methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is CCNOZIXORPQJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-9-7-12(17)16(8-9)13-10(14(18)19-2)5-4-6-11(13)15/h3-6,9H,1,7-8H2,2H3.
What are the key properties of methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
methyl 3-chloro-2-(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-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).