4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one

C12H17NO — CID 132567950

IUPAC4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCC/N=C1\C=C(C)C(=O)C=C1C
InChIInChI=1S/C12H17NO/c1-4-5-6-13-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3/b13-11+
InChIKeyHMHYFYGYXGRTDJ-ACCUITESSA-N
MW191.27 g/mol
LogP2.70
Rot. Bonds3

About 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one

4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 132567950) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID132567950
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCC/N=C1\C=C(C)C(=O)C=C1C
InChIInChI=1S/C12H17NO/c1-4-5-6-13-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3/b13-11+
InChIKeyHMHYFYGYXGRTDJ-ACCUITESSA-N
XLogP2.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2,6-Dimethyl-2,3-dihydroindol-5-one
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4,5,6-trimethyl-2H-pyridin-3-one
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2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
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4,6-dimethyl-2H-pyridin-3-one
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2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
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3-Methyl-5-methyliminohex-3-en-2-one
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1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
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1-(2-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 90048799
ethane;6-methyl-2H-pyridin-5-one
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CID 91558890

Frequently Asked Questions

What is the IUPAC name of 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one (CID 132567950) is 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one is CCCC/N=C1\C=C(C)C(=O)C=C1C.
What is the InChIKey of 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is HMHYFYGYXGRTDJ-ACCUITESSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-5-6-13-11-7-10(3)12(14)8-9(11)2/h7-8H,4-6H2,1-3H3/b13-11+.
What are the key properties of 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132567950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).