2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

C14H19ClN2O3 — CID 70640692

IUPAC2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C14H19ClN2O3/c1-20-10-4-5-11(12(15)8-10)14(19)16-9-13(18)17-6-2-3-7-17/h4-5,10H,2-3,6-9H2,1H3,(H,16,19)
InChIKeyPPHKRILSBLUABQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.19
Rot. Bonds4

About 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70640692) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID70640692
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C14H19ClN2O3/c1-20-10-4-5-11(12(15)8-10)14(19)16-9-13(18)17-6-2-3-7-17/h4-5,10H,2-3,6-9H2,1H3,(H,16,19)
InChIKeyPPHKRILSBLUABQ-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (CID 70640692) is 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is COC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1.
What is the InChIKey of 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PPHKRILSBLUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-20-10-4-5-11(12(15)8-10)14(19)16-9-13(18)17-6-2-3-7-17/h4-5,10H,2-3,6-9H2,1H3,(H,16,19).
What are the key properties of 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 298.77 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70640692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).