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

C11H8N4 — CID 57224890

IUPAC(4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESC=CCC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C11H8N4/c1-2-3-9-6-10(14-7-12)4-5-11(9)15-8-13/h2,4-6H,1,3H2/b14-10+,15-11+
InChIKeyWOQLYPPXKDAYJR-WFYKWJGLSA-N
MW196.21 g/mol
LogP1.90
Rot. Bonds2

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

(4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 57224890) has the molecular formula C11H8N4 and a molecular weight of 196.21 g/mol. Its IUPAC name is (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID57224890
Molecular FormulaC11H8N4
Molecular Weight196.21 g/mol
Exact Mass196.07
IUPAC Name(4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESC=CCC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C11H8N4/c1-2-3-9-6-10(14-7-12)4-5-11(9)15-8-13/h2,4-6H,1,3H2/b14-10+,15-11+
InChIKeyWOQLYPPXKDAYJR-WFYKWJGLSA-N
XLogP1.90
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.90
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'}, {'alert_name': 'isolated_alkene', '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
(2-Chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937996
[4-Cyanoimino-2,5-bis(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10704130
(4-Cyanoimino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329895
(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
(4-Isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 20820712

Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 57224890) is (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide is C=CCC1=C/C(=N/C#N)C=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is WOQLYPPXKDAYJR-WFYKWJGLSA-N. The full InChI is InChI=1S/C11H8N4/c1-2-3-9-6-10(14-7-12)4-5-11(9)15-8-13/h2,4-6H,1,3H2/b14-10+,15-11+.
What are the key properties of (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 196.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 57224890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).