6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one

C10H13NO — CID 139249931

IUPAC6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C10H13NO/c1-5-6(2)8(4)10(12)9(11)7(5)3/h11H,1-4H3/b11-9-
InChIKeyASTNYZHNHKFSHC-LUAWRHEFSA-N
MW163.22 g/mol
LogP2.26
Rot. Bonds

About 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one

6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one (PubChem CID 139249931) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
PubChem CID139249931
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C10H13NO/c1-5-6(2)8(4)10(12)9(11)7(5)3/h11H,1-4H3/b11-9-
InChIKeyASTNYZHNHKFSHC-LUAWRHEFSA-N
XLogP2.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.26
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

1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(2,3,5,6-Tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanide
CID 139249932
(2,3,4,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanide
CID 139249935
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
CID 22979278
2-Imino-4,5-dimethylhex-4-en-3-one
CID 123411394
1-(4-Imino-2,6-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 123555746
1-(5-Ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
CID 129215798
4-Imino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-one
CID 130029498
(5Z,6E)-5-ethylidene-2-imino-6-prop-2-enylidenecyclohex-3-en-1-one
CID 138657118
2,3-Diethyl-6-iminocyclohexa-2,4-dien-1-one
CID 141341938
(Z)-2-imino-3,4-dimethylnon-3-en-5-one
CID 146245342

Frequently Asked Questions

What is the IUPAC name of 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one (CID 139249931) is 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one is [H]/N=C1\C(=O)C(C)=C(C)C(C)=C1C.
What is the InChIKey of 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one?
The InChIKey is ASTNYZHNHKFSHC-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H13NO/c1-5-6(2)8(4)10(12)9(11)7(5)3/h11H,1-4H3/b11-9-.
What are the key properties of 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one?
6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 139249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).