(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide

C14H16N4 — CID 15321800

IUPAC(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCC1=C(CCC)/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C14H16N4/c1-3-5-11-12(6-4-2)14(18-10-16)8-7-13(11)17-9-15/h7-8H,3-6H2,1-2H3/b17-13+,18-14+
InChIKeyJAWLKCSXUNGEIR-HBKJEHTGSA-N
MW240.31 g/mol
LogP3.30
Rot. Bonds4

About (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 15321800) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID15321800
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCC1=C(CCC)/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C14H16N4/c1-3-5-11-12(6-4-2)14(18-10-16)8-7-13(11)17-9-15/h7-8H,3-6H2,1-2H3/b17-13+,18-14+
InChIKeyJAWLKCSXUNGEIR-HBKJEHTGSA-N
XLogP3.30
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

2,5-Dimethyl-2,5-cyclohexadiene-1,4-diylidenebiscyanamide
CID 4640615
(4-Cyanoimino-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542863
(7-cyanoimino-2,3-dihydro-1H-inden-4-ylidene)cyanamide
CID 15321802
(4-Cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936879
(5-Tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986631
(4-Cyanoimino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329895
(2,5-Ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329896
(4-Cyanoimino-2-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542862
(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-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 14597092
(4-Cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 14597096

Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 15321800) is (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCCC1=C(CCC)/C(=N/C#N)C=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is JAWLKCSXUNGEIR-HBKJEHTGSA-N. The full InChI is InChI=1S/C14H16N4/c1-3-5-11-12(6-4-2)14(18-10-16)8-7-13(11)17-9-15/h7-8H,3-6H2,1-2H3/b17-13+,18-14+.
What are the key properties of (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 240.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 15321800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).