(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C10H8N4 — CID 20820712

IUPAC(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[C-]#[N+]N=C1C=C(C)C(=NC#N)C(C)=C1
InChIInChI=1S/C10H8N4/c1-7-4-9(14-12-3)5-8(2)10(7)13-6-11/h4-5H,1-2H3/b13-10-,14-9+
InChIKeyGNTLWXOSHNMPAC-QWWBJACISA-N
MW184.20 g/mol
LogP2.09
Rot. Bonds

About (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 20820712) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID20820712
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILES[C-]#[N+]N=C1C=C(C)C(=NC#N)C(C)=C1
InChIInChI=1S/C10H8N4/c1-7-4-9(14-12-3)5-8(2)10(7)13-6-11/h4-5H,1-2H3/b13-10-,14-9+
InChIKeyGNTLWXOSHNMPAC-QWWBJACISA-N
XLogP2.09
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide 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 (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 20820712) is (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is [C-]#[N+]N=C1C=C(C)C(=NC#N)C(C)=C1.
What is the InChIKey of (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is GNTLWXOSHNMPAC-QWWBJACISA-N. The full InChI is InChI=1S/C10H8N4/c1-7-4-9(14-12-3)5-8(2)10(7)13-6-11/h4-5H,1-2H3/b13-10-,14-9+.
What are the key properties of (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 184.20 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 20820712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).