cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile

C10H7N3O2 — CID 174869788

IUPACcyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile
SMILESN#Cn1ccnc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H3N3/c7-5-1-2-6(8)4-3-5;5-3-7-2-1-6-4-7/h1-4H;1-2,4H
InChIKeyFMWISKIWKYDUEJ-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.46
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile

cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile (PubChem CID 174869788) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile
PubChem CID174869788
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Namecyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile
SMILESN#Cn1ccnc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H3N3/c7-5-1-2-6(8)4-3-5;5-3-7-2-1-6-4-7/h1-4H;1-2,4H
InChIKeyFMWISKIWKYDUEJ-UHFFFAOYSA-N
XLogP0.46
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-ethynylimidazole;formic acid
CID 175080366
CID 134978667
CID 134978667
1-[2-(furan-2-yl)ethynyl]imidazole
CID 135020381
4-(1-imidazol-1-ylethenyl)benzonitrile
CID 11819989
1-imidazol-1-ylpyrrolidin-3-one
CID 138676499
N-(4-cyanophenyl)-2-imidazol-1-ylpropanamide
CID 43176830
4-imidazol-1-yloxycyclohexan-1-one
CID 138676553
acetonitrile;1-ethenylimidazole
CID 175188267
Potassiumtri(1H-imidazol-1-yl)hydroborate
CID 23674403
4-imidazol-1-ylbutanenitrile
CID 10855507
butane;1-methylimidazole;thiocyanic acid
CID 175553416
4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
CID 18779690

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile (CID 174869788) is cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile is N#Cn1ccnc1.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile?
The InChIKey is FMWISKIWKYDUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C4H3N3/c7-5-1-2-6(8)4-3-5;5-3-7-2-1-6-4-7/h1-4H;1-2,4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile?
cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile has a molecular weight of 201.19 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile is sourced from PubChem (CID 174869788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).