3-(2-methyliminocyclohexylidene)butan-2-one

C11H17NO — CID 123242686

IUPAC3-(2-methyliminocyclohexylidene)butan-2-one
SMILESC/N=C1\CCCCC1=C(C)C(C)=O
InChIInChI=1S/C11H17NO/c1-8(9(2)13)10-6-4-5-7-11(10)12-3/h4-7H2,1-3H3/b10-8?,12-11+
InChIKeyXKOUYCGXMVBXPT-OPLIEGRNSA-N
MW179.26 g/mol
LogP2.54
Rot. Bonds1

About 3-(2-methyliminocyclohexylidene)butan-2-one

3-(2-methyliminocyclohexylidene)butan-2-one (PubChem CID 123242686) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(2-methyliminocyclohexylidene)butan-2-one.

Molecular Properties

Compound Name3-(2-methyliminocyclohexylidene)butan-2-one
PubChem CID123242686
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(2-methyliminocyclohexylidene)butan-2-one
SMILESC/N=C1\CCCCC1=C(C)C(C)=O
InChIInChI=1S/C11H17NO/c1-8(9(2)13)10-6-4-5-7-11(10)12-3/h4-7H2,1-3H3/b10-8?,12-11+
InChIKeyXKOUYCGXMVBXPT-OPLIEGRNSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.54
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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Related Compounds

(2,3,5,6-Tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanide
CID 139249932
2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
CID 22979278
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
4-methyl-3,6,7,8-tetrahydro-2H-quinolin-5-one
CID 123817138
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
CID 143127775
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939
(E)-3,4-dimethyl-5-methyliminohex-3-en-2-one
CID 143364858
(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene
CID 145023225
2,3,5,6-Tetramethyl-4-(propan-2-ylideneamino)cyclohexa-2,5-dien-1-one
CID 299193
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 143127776

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyliminocyclohexylidene)butan-2-one?
The IUPAC name of 3-(2-methyliminocyclohexylidene)butan-2-one (CID 123242686) is 3-(2-methyliminocyclohexylidene)butan-2-one.
What is the SMILES notation for 3-(2-methyliminocyclohexylidene)butan-2-one?
The canonical SMILES for 3-(2-methyliminocyclohexylidene)butan-2-one is C/N=C1\CCCCC1=C(C)C(C)=O.
What is the InChIKey of 3-(2-methyliminocyclohexylidene)butan-2-one?
The InChIKey is XKOUYCGXMVBXPT-OPLIEGRNSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(9(2)13)10-6-4-5-7-11(10)12-3/h4-7H2,1-3H3/b10-8?,12-11+.
What are the key properties of 3-(2-methyliminocyclohexylidene)butan-2-one?
3-(2-methyliminocyclohexylidene)butan-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyliminocyclohexylidene)butan-2-one is sourced from PubChem (CID 123242686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).