3-acetyl-4-iminocyclohexa-2,5-dien-1-one

C8H7NO2 — CID 57237125

IUPAC3-acetyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1C(C)=O
InChIInChI=1S/C8H7NO2/c1-5(10)7-4-6(11)2-3-8(7)9/h2-4,9H,1H3/b9-8+
InChIKeyMAAYRSDXXQMLJA-CMDGGOBGSA-N
MW149.15 g/mol
LogP0.66
Rot. Bonds1

About 3-acetyl-4-iminocyclohexa-2,5-dien-1-one

3-acetyl-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 57237125) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-acetyl-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-acetyl-4-iminocyclohexa-2,5-dien-1-one
PubChem CID57237125
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-acetyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1C(C)=O
InChIInChI=1S/C8H7NO2/c1-5(10)7-4-6(11)2-3-8(7)9/h2-4,9H,1H3/b9-8+
InChIKeyMAAYRSDXXQMLJA-CMDGGOBGSA-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': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-acetyl-4-iminocyclohexa-2,5-dien-1-one (CID 57237125) is 3-acetyl-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-acetyl-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C=C1C(C)=O.
What is the InChIKey of 3-acetyl-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is MAAYRSDXXQMLJA-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5(10)7-4-6(11)2-3-8(7)9/h2-4,9H,1H3/b9-8+.
What are the key properties of 3-acetyl-4-iminocyclohexa-2,5-dien-1-one?
3-acetyl-4-iminocyclohexa-2,5-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-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57237125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).