2-imino-4,5-dimethylhex-4-en-3-one

C8H13NO — CID 123411394

IUPAC2-imino-4,5-dimethylhex-4-en-3-one
SMILES[H]/N=C(\C)C(=O)C(C)=C(C)C
InChIInChI=1S/C8H13NO/c1-5(2)6(3)8(10)7(4)9/h9H,1-4H3/b9-7+
InChIKeyVXVAWRAWKXYCLF-VQHVLOKHSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds2

About 2-imino-4,5-dimethylhex-4-en-3-one

2-imino-4,5-dimethylhex-4-en-3-one (PubChem CID 123411394) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-imino-4,5-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name2-imino-4,5-dimethylhex-4-en-3-one
PubChem CID123411394
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-imino-4,5-dimethylhex-4-en-3-one
SMILES[H]/N=C(\C)C(=O)C(C)=C(C)C
InChIInChI=1S/C8H13NO/c1-5(2)6(3)8(10)7(4)9/h9H,1-4H3/b9-7+
InChIKeyVXVAWRAWKXYCLF-VQHVLOKHSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
6-Imino-2,3,4,5-tetramethylcyclohexa-2,4-dien-1-one
CID 139249931
(2,3,5,6-Tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanide
CID 139249932
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
CID 91233341
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
4-Imino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-one
CID 130029498
3-(2,4-Diiminopentan-3-ylidene)pentane-2,4-dione
CID 140202157

Frequently Asked Questions

What is the IUPAC name of 2-imino-4,5-dimethylhex-4-en-3-one?
The IUPAC name of 2-imino-4,5-dimethylhex-4-en-3-one (CID 123411394) is 2-imino-4,5-dimethylhex-4-en-3-one.
What is the SMILES notation for 2-imino-4,5-dimethylhex-4-en-3-one?
The canonical SMILES for 2-imino-4,5-dimethylhex-4-en-3-one is [H]/N=C(\C)C(=O)C(C)=C(C)C.
What is the InChIKey of 2-imino-4,5-dimethylhex-4-en-3-one?
The InChIKey is VXVAWRAWKXYCLF-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO/c1-5(2)6(3)8(10)7(4)9/h9H,1-4H3/b9-7+.
What are the key properties of 2-imino-4,5-dimethylhex-4-en-3-one?
2-imino-4,5-dimethylhex-4-en-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4,5-dimethylhex-4-en-3-one is sourced from PubChem (CID 123411394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).