4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one

C10H12ClNO — CID 147488301

IUPAC4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CC(Cl)CC=C2)CN1
InChIInChI=1S/C10H12ClNO/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8/h1-2,4,8-9H,3,5-6H2,(H,12,13)
InChIKeyFEZZUJOXMJQGFY-UHFFFAOYSA-N
MW197.66 g/mol
LogP1.62
Rot. Bonds1

About 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one

4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one (PubChem CID 147488301) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
PubChem CID147488301
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CC(Cl)CC=C2)CN1
InChIInChI=1S/C10H12ClNO/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8/h1-2,4,8-9H,3,5-6H2,(H,12,13)
InChIKeyFEZZUJOXMJQGFY-UHFFFAOYSA-N
XLogP1.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one (CID 147488301) is 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one is O=C1CC(C2=CC(Cl)CC=C2)CN1.
What is the InChIKey of 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The InChIKey is FEZZUJOXMJQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8/h1-2,4,8-9H,3,5-6H2,(H,12,13).
What are the key properties of 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one has a molecular weight of 197.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 147488301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).