3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one

C12H17NO — CID 127006897

IUPAC3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one
SMILESCC1=C(C)CN(C2=CC(=O)CC2)CC1
InChIInChI=1S/C12H17NO/c1-9-5-6-13(8-10(9)2)11-3-4-12(14)7-11/h7H,3-6,8H2,1-2H3
InChIKeyNUXWJFWJXYSIHF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.28
Rot. Bonds1

About 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one

3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one (PubChem CID 127006897) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one
PubChem CID127006897
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one
SMILESCC1=C(C)CN(C2=CC(=O)CC2)CC1
InChIInChI=1S/C12H17NO/c1-9-5-6-13(8-10(9)2)11-3-4-12(14)7-11/h7H,3-6,8H2,1-2H3
InChIKeyNUXWJFWJXYSIHF-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one (CID 127006897) is 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one is CC1=C(C)CN(C2=CC(=O)CC2)CC1.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one?
The InChIKey is NUXWJFWJXYSIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-13(8-10(9)2)11-3-4-12(14)7-11/h7H,3-6,8H2,1-2H3.
What are the key properties of 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one?
3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 127006897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).