3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one

C12H15NO — CID 123686412

IUPAC3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one
SMILESCC1C(=O)CC/C1=N/C1C=CC=CC1
InChIInChI=1S/C12H15NO/c1-9-11(7-8-12(9)14)13-10-5-3-2-4-6-10/h2-5,9-10H,6-8H2,1H3/b13-11-
InChIKeyORXVKXCAUUTKQA-QBFSEMIESA-N
MW189.26 g/mol
LogP2.31
Rot. Bonds1

About 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one

3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one (PubChem CID 123686412) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one
PubChem CID123686412
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one
SMILESCC1C(=O)CC/C1=N/C1C=CC=CC1
InChIInChI=1S/C12H15NO/c1-9-11(7-8-12(9)14)13-10-5-3-2-4-6-10/h2-5,9-10H,6-8H2,1H3/b13-11-
InChIKeyORXVKXCAUUTKQA-QBFSEMIESA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one?
The IUPAC name of 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one (CID 123686412) is 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one is CC1C(=O)CC/C1=N/C1C=CC=CC1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one?
The InChIKey is ORXVKXCAUUTKQA-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15NO/c1-9-11(7-8-12(9)14)13-10-5-3-2-4-6-10/h2-5,9-10H,6-8H2,1H3/b13-11-.
What are the key properties of 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one?
3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-ylimino-2-methylcyclopentan-1-one is sourced from PubChem (CID 123686412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).