(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one

C10H13NO — CID 131863424

IUPAC(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1/C(=O)CCC/C1=N\C
InChIInChI=1S/C10H13NO/c1-3-5-8-9(11-2)6-4-7-10(8)12/h3,5H,1,4,6-7H2,2H3/b8-5+,11-9+
InChIKeyWKTOZYIHLILAHB-OSODFHRSSA-N
MW163.22 g/mol
LogP1.92
Rot. Bonds1

About (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one

(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one (PubChem CID 131863424) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one
PubChem CID131863424
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1/C(=O)CCC/C1=N\C
InChIInChI=1S/C10H13NO/c1-3-5-8-9(11-2)6-4-7-10(8)12/h3,5H,1,4,6-7H2,2H3/b8-5+,11-9+
InChIKeyWKTOZYIHLILAHB-OSODFHRSSA-N
XLogP1.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The IUPAC name of (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one (CID 131863424) is (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one.
What is the SMILES notation for (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The canonical SMILES for (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one is C=C/C=C1/C(=O)CCC/C1=N\C.
What is the InChIKey of (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The InChIKey is WKTOZYIHLILAHB-OSODFHRSSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-8-9(11-2)6-4-7-10(8)12/h3,5H,1,4,6-7H2,2H3/b8-5+,11-9+.
What are the key properties of (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
(2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methylimino-2-prop-2-enylidenecyclohexan-1-one is sourced from PubChem (CID 131863424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).