5-butylimino-4-methylcyclohex-3-ene-1,2-dione

C11H15NO2 — CID 91032762

IUPAC5-butylimino-4-methylcyclohex-3-ene-1,2-dione
SMILESCCCC/N=C1\CC(=O)C(=O)C=C1C
InChIInChI=1S/C11H15NO2/c1-3-4-5-12-9-7-11(14)10(13)6-8(9)2/h6H,3-5,7H2,1-2H3/b12-9+
InChIKeyAPTMCRWOADPYGT-FMIVXFBMSA-N
MW193.25 g/mol
LogP1.72
Rot. Bonds3

About 5-butylimino-4-methylcyclohex-3-ene-1,2-dione

5-butylimino-4-methylcyclohex-3-ene-1,2-dione (PubChem CID 91032762) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 5-butylimino-4-methylcyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name5-butylimino-4-methylcyclohex-3-ene-1,2-dione
PubChem CID91032762
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name5-butylimino-4-methylcyclohex-3-ene-1,2-dione
SMILESCCCC/N=C1\CC(=O)C(=O)C=C1C
InChIInChI=1S/C11H15NO2/c1-3-4-5-12-9-7-11(14)10(13)6-8(9)2/h6H,3-5,7H2,1-2H3/b12-9+
InChIKeyAPTMCRWOADPYGT-FMIVXFBMSA-N
XLogP1.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 45085810
2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine
CID 6429125
(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one
CID 135459378
7,9-Dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one
CID 66847538
5-acetyl-6-butyl-3H-pyridin-2-one
CID 67860021
1-(5-ethylidene-3,4-dihydro-2H-pyridin-6-yl)ethanone
CID 78409354
1-(5-Ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 91357305
3,7-dihydro-2H-indole-5,6-dione
CID 123173377
3,6,7,8-tetrahydro-2H-quinolin-5-one
CID 123739950
6-(cyclohexen-1-yl)-4,5-dihydro-2H-pyridin-3-one
CID 123763156
4-methyl-3,6,7,8-tetrahydro-2H-quinolin-5-one
CID 123817138
3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one
CID 126567009

Frequently Asked Questions

What is the IUPAC name of 5-butylimino-4-methylcyclohex-3-ene-1,2-dione?
The IUPAC name of 5-butylimino-4-methylcyclohex-3-ene-1,2-dione (CID 91032762) is 5-butylimino-4-methylcyclohex-3-ene-1,2-dione.
What is the SMILES notation for 5-butylimino-4-methylcyclohex-3-ene-1,2-dione?
The canonical SMILES for 5-butylimino-4-methylcyclohex-3-ene-1,2-dione is CCCC/N=C1\CC(=O)C(=O)C=C1C.
What is the InChIKey of 5-butylimino-4-methylcyclohex-3-ene-1,2-dione?
The InChIKey is APTMCRWOADPYGT-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-4-5-12-9-7-11(14)10(13)6-8(9)2/h6H,3-5,7H2,1-2H3/b12-9+.
What are the key properties of 5-butylimino-4-methylcyclohex-3-ene-1,2-dione?
5-butylimino-4-methylcyclohex-3-ene-1,2-dione has a molecular weight of 193.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylimino-4-methylcyclohex-3-ene-1,2-dione is sourced from PubChem (CID 91032762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).