6-imino-3-methylcyclohexa-2,4-dien-1-one

C7H7NO — CID 130027521

IUPAC6-imino-3-methylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(C)=CC1=O
InChIInChI=1S/C7H7NO/c1-5-2-3-6(8)7(9)4-5/h2-4,8H,1H3/b8-6+
InChIKeyCDVINKGJNCODCW-SOFGYWHQSA-N
MW121.14 g/mol
LogP1.09
Rot. Bonds

About 6-imino-3-methylcyclohexa-2,4-dien-1-one

6-imino-3-methylcyclohexa-2,4-dien-1-one (PubChem CID 130027521) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 6-imino-3-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-imino-3-methylcyclohexa-2,4-dien-1-one
PubChem CID130027521
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name6-imino-3-methylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(C)=CC1=O
InChIInChI=1S/C7H7NO/c1-5-2-3-6(8)7(9)4-5/h2-4,8H,1H3/b8-6+
InChIKeyCDVINKGJNCODCW-SOFGYWHQSA-N
XLogP1.09
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Iminocyclohexa-2,4-dien-1-one
CID 15903259
Methylbenzoquinone monoimine
CID 20516795
3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 89387721
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
(6-Imino-2,4-cyclohexadien-1-ylidene)methanone
CID 12896155
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(3-Chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860241
(3-Formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860494
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822

Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-imino-3-methylcyclohexa-2,4-dien-1-one (CID 130027521) is 6-imino-3-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-imino-3-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-imino-3-methylcyclohexa-2,4-dien-1-one is [H]/N=C1\C=CC(C)=CC1=O.
What is the InChIKey of 6-imino-3-methylcyclohexa-2,4-dien-1-one?
The InChIKey is CDVINKGJNCODCW-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO/c1-5-2-3-6(8)7(9)4-5/h2-4,8H,1H3/b8-6+.
What are the key properties of 6-imino-3-methylcyclohexa-2,4-dien-1-one?
6-imino-3-methylcyclohexa-2,4-dien-1-one has a molecular weight of 121.14 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 130027521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).