3-methylimino-2-prop-2-enylidenecyclohexan-1-one

C10H13NO — CID 71427207

IUPAC3-methylimino-2-prop-2-enylidenecyclohexan-1-one
SMILESC=CC=C1C(=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-YYLWSJDISA-N
MW163.22 g/mol
LogP1.92
Rot. Bonds1

About 3-methylimino-2-prop-2-enylidenecyclohexan-1-one

3-methylimino-2-prop-2-enylidenecyclohexan-1-one (PubChem CID 71427207) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-methylimino-2-prop-2-enylidenecyclohexan-1-one.

Molecular Properties

Compound Name3-methylimino-2-prop-2-enylidenecyclohexan-1-one
PubChem CID71427207
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-methylimino-2-prop-2-enylidenecyclohexan-1-one
SMILESC=CC=C1C(=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-YYLWSJDISA-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 3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The IUPAC name of 3-methylimino-2-prop-2-enylidenecyclohexan-1-one (CID 71427207) is 3-methylimino-2-prop-2-enylidenecyclohexan-1-one.
What is the SMILES notation for 3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The canonical SMILES for 3-methylimino-2-prop-2-enylidenecyclohexan-1-one is C=CC=C1C(=O)CCC/C1=N\C.
What is the InChIKey of 3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
The InChIKey is WKTOZYIHLILAHB-YYLWSJDISA-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 3-methylimino-2-prop-2-enylidenecyclohexan-1-one?
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 3-methylimino-2-prop-2-enylidenecyclohexan-1-one is sourced from PubChem (CID 71427207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).