3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one

C12H19NO2 — CID 59083134

IUPAC3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one
SMILESCC(=O)C(N=C(C)C)C1CCCC(=O)C1
InChIInChI=1S/C12H19NO2/c1-8(2)13-12(9(3)14)10-5-4-6-11(15)7-10/h10,12H,4-7H2,1-3H3
InChIKeySJFWPKBEJDSYPF-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.18
Rot. Bonds3

About 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one

3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one (PubChem CID 59083134) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one
PubChem CID59083134
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one
SMILESCC(=O)C(N=C(C)C)C1CCCC(=O)C1
InChIInChI=1S/C12H19NO2/c1-8(2)13-12(9(3)14)10-5-4-6-11(15)7-10/h10,12H,4-7H2,1-3H3
InChIKeySJFWPKBEJDSYPF-UHFFFAOYSA-N
XLogP2.18
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
CID 90667888
2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
CID 90667887
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53683448
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53813541
5-Ethyl-2-(4-ethyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53901885
2-(4-Methyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53918927
5,5-Dimethyl-2-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 54029308
2-(3,4-dihydro-2H-pyrrol-5-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 54064170
5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 54151770
5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 54180103

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one?
The IUPAC name of 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one (CID 59083134) is 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one.
What is the SMILES notation for 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one?
The canonical SMILES for 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one is CC(=O)C(N=C(C)C)C1CCCC(=O)C1.
What is the InChIKey of 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one?
The InChIKey is SJFWPKBEJDSYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(2)13-12(9(3)14)10-5-4-6-11(15)7-10/h10,12H,4-7H2,1-3H3.
What are the key properties of 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one?
3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-1-(propan-2-ylideneamino)propyl]cyclohexan-1-one is sourced from PubChem (CID 59083134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).