2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

C14H19ClN2O2 — CID 70640690

IUPAC2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC=CC(C(=O)NCC(=O)N2CCCC2)=C1Cl
InChIInChI=1S/C14H19ClN2O2/c1-10-5-4-6-11(13(10)15)14(19)16-9-12(18)17-7-2-3-8-17/h4,6,10H,2-3,5,7-9H2,1H3,(H,16,19)
InChIKeyKWEMBHFBMXGXCZ-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.81
Rot. Bonds3

About 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70640690) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID70640690
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC=CC(C(=O)NCC(=O)N2CCCC2)=C1Cl
InChIInChI=1S/C14H19ClN2O2/c1-10-5-4-6-11(13(10)15)14(19)16-9-12(18)17-7-2-3-8-17/h4,6,10H,2-3,5,7-9H2,1H3,(H,16,19)
InChIKeyKWEMBHFBMXGXCZ-UHFFFAOYSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (CID 70640690) is 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is CC1CC=CC(C(=O)NCC(=O)N2CCCC2)=C1Cl.
What is the InChIKey of 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KWEMBHFBMXGXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-5-4-6-11(13(10)15)14(19)16-9-12(18)17-7-2-3-8-17/h4,6,10H,2-3,5,7-9H2,1H3,(H,16,19).
What are the key properties of 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 282.77 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70640690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).