3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one

C11H15NO — CID 71427205

IUPAC3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one
SMILES[H]/N=C1\CCCC(=O)C1=CC=C(C)C
InChIInChI=1S/C11H15NO/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h6-7,12H,3-5H2,1-2H3/b9-7?,12-10+
InChIKeySNMUCAOUXYEARK-HBPQFCSMSA-N
MW177.25 g/mol
LogP2.65
Rot. Bonds1

About 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one

3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one (PubChem CID 71427205) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one.

Molecular Properties

Compound Name3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one
PubChem CID71427205
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one
SMILES[H]/N=C1\CCCC(=O)C1=CC=C(C)C
InChIInChI=1S/C11H15NO/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h6-7,12H,3-5H2,1-2H3/b9-7?,12-10+
InChIKeySNMUCAOUXYEARK-HBPQFCSMSA-N
XLogP2.65
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one?
The IUPAC name of 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one (CID 71427205) is 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one.
What is the SMILES notation for 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one?
The canonical SMILES for 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one is [H]/N=C1\CCCC(=O)C1=CC=C(C)C.
What is the InChIKey of 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one?
The InChIKey is SNMUCAOUXYEARK-HBPQFCSMSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h6-7,12H,3-5H2,1-2H3/b9-7?,12-10+.
What are the key properties of 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one?
3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(3-methylbut-2-enylidene)cyclohexan-1-one is sourced from PubChem (CID 71427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).