4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one

C9H11NO — CID 11136610

IUPAC4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one
SMILESC/N=C/C1=CC(C)=CCC1=O
InChIInChI=1S/C9H11NO/c1-7-3-4-9(11)8(5-7)6-10-2/h3,5-6H,4H2,1-2H3/b10-6+
InChIKeyZQCKFZCKXWQTIK-UXBLZVDNSA-N
MW149.19 g/mol
LogP1.53
Rot. Bonds1

About 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one

4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one (PubChem CID 11136610) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one
PubChem CID11136610
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one
SMILESC/N=C/C1=CC(C)=CCC1=O
InChIInChI=1S/C9H11NO/c1-7-3-4-9(11)8(5-7)6-10-2/h3,5-6H,4H2,1-2H3/b10-6+
InChIKeyZQCKFZCKXWQTIK-UXBLZVDNSA-N
XLogP1.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one (CID 11136610) is 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one is C/N=C/C1=CC(C)=CCC1=O.
What is the InChIKey of 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is ZQCKFZCKXWQTIK-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-3-4-9(11)8(5-7)6-10-2/h3,5-6H,4H2,1-2H3/b10-6+.
What are the key properties of 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one?
4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methyliminomethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11136610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).