(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide

C16H20N4 — CID 13329896

IUPAC(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC(C)(C)C1=C/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C16H20N4/c1-15(2,3)11-7-14(20-10-18)12(16(4,5)6)8-13(11)19-9-17/h7-8H,1-6H3/b19-13+,20-14+
InChIKeyGTNNPAMXYJDFJW-IWGRKNQJSA-N
MW268.36 g/mol
LogP3.79
Rot. Bonds

About (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide

(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 13329896) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID13329896
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC(C)(C)C1=C/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C16H20N4/c1-15(2,3)11-7-14(20-10-18)12(16(4,5)6)8-13(11)19-9-17/h7-8H,1-6H3/b19-13+,20-14+
InChIKeyGTNNPAMXYJDFJW-IWGRKNQJSA-N
XLogP3.79
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.79
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 (2,5-ditert-butyl-4-cyanoiminocyclohexa-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

Related Compounds

(5-Tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986631
(5-Tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986694
(4-Cyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542864
(4-Cyanoimino-2,3,5-trimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542865
(4-Cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 14597096
(4-Cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 56979397
(4-Cyanoimino-2,5-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 57097901
(4-Cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 15321800
[4-Cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 101240321
[4-Cyanoimino-2,6-bis(dideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 101240322

Frequently Asked Questions

What is the IUPAC name of (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide (CID 13329896) is (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide is CC(C)(C)C1=C/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N.
What is the InChIKey of (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is GTNNPAMXYJDFJW-IWGRKNQJSA-N. The full InChI is InChI=1S/C16H20N4/c1-15(2,3)11-7-14(20-10-18)12(16(4,5)6)8-13(11)19-9-17/h7-8H,1-6H3/b19-13+,20-14+.
What are the key properties of (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide?
(2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 268.36 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 13329896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).