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

C12H12N4 — CID 56979397

IUPAC(4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C/C(=N\C#N)C(CC)=C/C1=N\C#N
InChIInChI=1S/C12H12N4/c1-3-9-5-12(16-8-14)10(4-2)6-11(9)15-7-13/h5-6H,3-4H2,1-2H3/b15-11+,16-12+
InChIKeySKULUKBAHIQKSO-JOBJLJCHSA-N
MW212.26 g/mol
LogP2.52
Rot. Bonds2

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

(4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 56979397) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID56979397
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name(4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C/C(=N\C#N)C(CC)=C/C1=N\C#N
InChIInChI=1S/C12H12N4/c1-3-9-5-12(16-8-14)10(4-2)6-11(9)15-7-13/h5-6H,3-4H2,1-2H3/b15-11+,16-12+
InChIKeySKULUKBAHIQKSO-JOBJLJCHSA-N
XLogP2.52
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 56979397) is (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C/C(=N\C#N)C(CC)=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is SKULUKBAHIQKSO-JOBJLJCHSA-N. The full InChI is InChI=1S/C12H12N4/c1-3-9-5-12(16-8-14)10(4-2)6-11(9)15-7-13/h5-6H,3-4H2,1-2H3/b15-11+,16-12+.
What are the key properties of (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 212.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 56979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).