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

C8H7NO2 — CID 141182044

IUPAC2-acetyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC=C(C(C)=O)C1=O
InChIInChI=1S/C8H7NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,9H,1H3/b9-7+
InChIKeyTWSVEGQRMGKXKW-VQHVLOKHSA-N
MW149.15 g/mol
LogP0.66
Rot. Bonds1

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

2-acetyl-6-iminocyclohexa-2,4-dien-1-one (PubChem CID 141182044) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-acetyl-6-iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-6-iminocyclohexa-2,4-dien-1-one
PubChem CID141182044
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-acetyl-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C=CC=C(C(C)=O)C1=O
InChIInChI=1S/C8H7NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,9H,1H3/b9-7+
InChIKeyTWSVEGQRMGKXKW-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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,2-Benzoquinonimine
CID 57115097
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
N-(2-ethyl-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 85783418
2-(6-Iminocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
CID 90755764
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
5-diazo-6H-naphthalene-1,4-dione
CID 23202654
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
5-Iminocyclohex-3-ene-1,2-dione
CID 54230925
2-Acetyl-4-iminocyclohexa-2,5-dien-1-one
CID 66973637
1-(6-Ethoxyiminocyclohexa-1,3-dien-1-yl)propan-1-one
CID 88876154

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-6-iminocyclohexa-2,4-dien-1-one (CID 141182044) is 2-acetyl-6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C=CC=C(C(C)=O)C1=O.
What is the InChIKey of 2-acetyl-6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is TWSVEGQRMGKXKW-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,9H,1H3/b9-7+.
What are the key properties of 2-acetyl-6-iminocyclohexa-2,4-dien-1-one?
2-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 2-acetyl-6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141182044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).