(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide

C8H7NO — CID 101133413

IUPAC(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide
SMILESCC(=O)C1=CC(=[N-])[CH+]C=C1
InChIInChI=1S/C8H7NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
InChIKeyAQQWNIWZSCPMEA-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.29
Rot. Bonds1

About (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide

(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide (PubChem CID 101133413) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide.

Molecular Properties

Compound Name(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide
PubChem CID101133413
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide
SMILESCC(=O)C1=CC(=[N-])[CH+]C=C1
InChIInChI=1S/C8H7NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
InChIKeyAQQWNIWZSCPMEA-UHFFFAOYSA-N
XLogP1.29
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide?
The IUPAC name of (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide (CID 101133413) is (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide.
What is the SMILES notation for (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide?
The canonical SMILES for (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide is CC(=O)C1=CC(=[N-])[CH+]C=C1.
What is the InChIKey of (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide?
The InChIKey is AQQWNIWZSCPMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3.
What are the key properties of (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide?
(3-acetylcyclohexa-2,4-dien-1-ylidene)azanide has a molecular weight of 133.15 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylcyclohexa-2,4-dien-1-ylidene)azanide is sourced from PubChem (CID 101133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).