6-iminocyclohex-3-ene-1,2-dione

C6H5NO2 — CID 57115097

IUPAC6-iminocyclohex-3-ene-1,2-dione
SMILES[H]/N=C1\CC=CC(=O)C1=O
InChIInChI=1S/C6H5NO2/c7-4-2-1-3-5(8)6(4)9/h1,3,7H,2H2/b7-4+
InChIKeyWSOKPABXHHEJFV-QPJJXVBHSA-N
MW123.11 g/mol
LogP0.10
Rot. Bonds

About 6-iminocyclohex-3-ene-1,2-dione

6-iminocyclohex-3-ene-1,2-dione (PubChem CID 57115097) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 6-iminocyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name6-iminocyclohex-3-ene-1,2-dione
PubChem CID57115097
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name6-iminocyclohex-3-ene-1,2-dione
SMILES[H]/N=C1\CC=CC(=O)C1=O
InChIInChI=1S/C6H5NO2/c7-4-2-1-3-5(8)6(4)9/h1,3,7H,2H2/b7-4+
InChIKeyWSOKPABXHHEJFV-QPJJXVBHSA-N
XLogP0.10
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-iminocyclohex-3-ene-1,2-dione 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 6-iminocyclohex-3-ene-1,2-dione?
The IUPAC name of 6-iminocyclohex-3-ene-1,2-dione (CID 57115097) is 6-iminocyclohex-3-ene-1,2-dione.
What is the SMILES notation for 6-iminocyclohex-3-ene-1,2-dione?
The canonical SMILES for 6-iminocyclohex-3-ene-1,2-dione is [H]/N=C1\CC=CC(=O)C1=O.
What is the InChIKey of 6-iminocyclohex-3-ene-1,2-dione?
The InChIKey is WSOKPABXHHEJFV-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H5NO2/c7-4-2-1-3-5(8)6(4)9/h1,3,7H,2H2/b7-4+.
What are the key properties of 6-iminocyclohex-3-ene-1,2-dione?
6-iminocyclohex-3-ene-1,2-dione has a molecular weight of 123.11 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminocyclohex-3-ene-1,2-dione is sourced from PubChem (CID 57115097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).