(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide

C10H6N4 — CID 54512965

IUPAC(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESC=CC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C10H6N4/c1-2-8-5-9(13-6-11)3-4-10(8)14-7-12/h2-5H,1H2/b13-9+,14-10+
InChIKeyYKLBBJBDTVTQBD-UTLPMFLDSA-N
MW182.19 g/mol
LogP1.51
Rot. Bonds1

About (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 54512965) has the molecular formula C10H6N4 and a molecular weight of 182.19 g/mol. Its IUPAC name is (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID54512965
Molecular FormulaC10H6N4
Molecular Weight182.19 g/mol
Exact Mass182.06
IUPAC Name(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESC=CC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C10H6N4/c1-2-8-5-9(13-6-11)3-4-10(8)14-7-12/h2-5H,1H2/b13-9+,14-10+
InChIKeyYKLBBJBDTVTQBD-UTLPMFLDSA-N
XLogP1.51
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-cyanoimino-2-ethenylcyclohexa-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-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 54512965) is (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide is C=CC1=C/C(=N/C#N)C=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is YKLBBJBDTVTQBD-UTLPMFLDSA-N. The full InChI is InChI=1S/C10H6N4/c1-2-8-5-9(13-6-11)3-4-10(8)14-7-12/h2-5H,1H2/b13-9+,14-10+.
What are the key properties of (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 182.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 54512965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).