(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C14H16N4 — CID 134936879

IUPAC(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(CC)/C(=N/C#N)C(C)=C(C)/C1=N\C#N
InChIInChI=1S/C14H16N4/c1-5-11-12(6-2)14(18-8-16)10(4)9(3)13(11)17-7-15/h5-6H2,1-4H3/b17-13+,18-14+
InChIKeyPXSXWIBPECZGBS-HBKJEHTGSA-N
MW240.31 g/mol
LogP3.30
Rot. Bonds2

About (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134936879) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134936879
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(CC)/C(=N/C#N)C(C)=C(C)/C1=N\C#N
InChIInChI=1S/C14H16N4/c1-5-11-12(6-2)14(18-8-16)10(4)9(3)13(11)17-7-15/h5-6H2,1-4H3/b17-13+,18-14+
InChIKeyPXSXWIBPECZGBS-HBKJEHTGSA-N
XLogP3.30
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.30
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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Related Compounds

(2-Chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937212
(4-Cyanoimino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329895
(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
1-N,4-N,2,3,5,6-hexamethylcyclohexa-2,5-diene-1,4-diimine
CID 18739815
1-N,2-N,3,4,5,6-hexamethylcyclohexa-3,5-diene-1,2-diimine
CID 22979280
(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
(2-Hexyl-5-methylcyclohexa-2,5-diene-1,4-diylidene)dicyanamide
CID 57347123
[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 (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134936879) is (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(CC)/C(=N/C#N)C(C)=C(C)/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is PXSXWIBPECZGBS-HBKJEHTGSA-N. The full InChI is InChI=1S/C14H16N4/c1-5-11-12(6-2)14(18-8-16)10(4)9(3)13(11)17-7-15/h5-6H2,1-4H3/b17-13+,18-14+.
What are the key properties of (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 240.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134936879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).