3-acetyl-6-iminocyclohexa-2,4-dien-1-one

C8H7NO2 — CID 141435489

IUPAC3-acetyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(C(C)=O)=CC1=O
InChIInChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/b9-7+
InChIKeyIICYDMIHVHHGSI-VQHVLOKHSA-N
MW149.15 g/mol
LogP0.66
Rot. Bonds1

About 3-acetyl-6-iminocyclohexa-2,4-dien-1-one

3-acetyl-6-iminocyclohexa-2,4-dien-1-one (PubChem CID 141435489) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-acetyl-6-iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-acetyl-6-iminocyclohexa-2,4-dien-1-one
PubChem CID141435489
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-acetyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC(C(C)=O)=CC1=O
InChIInChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/b9-7+
InChIKeyIICYDMIHVHHGSI-VQHVLOKHSA-N
XLogP0.66
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
Acetyl-p-benzoquinone imine
CID 57237125
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
p-Diazoacetophenon
CID 129634405
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(3-Formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860494
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
N-(6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 129135

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 3-acetyl-6-iminocyclohexa-2,4-dien-1-one (CID 141435489) is 3-acetyl-6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-acetyl-6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C=CC(C(C)=O)=CC1=O.
What is the InChIKey of 3-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is IICYDMIHVHHGSI-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,9H,1H3/b9-7+.
What are the key properties of 3-acetyl-6-iminocyclohexa-2,4-dien-1-one?
3-acetyl-6-iminocyclohexa-2,4-dien-1-one has a molecular weight of 149.15 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).