(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

C11H9ClN4 — CID 134937996

IUPAC(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N/C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C11H9ClN4/c1-3-8-9(15-5-13)4-7(2)11(10(8)12)16-6-14/h4H,3H2,1-2H3/b15-9+,16-11+
InChIKeyWCUVQQVNZRQNGJ-XGGJEREUSA-N
MW232.67 g/mol
LogP2.69
Rot. Bonds1

About (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134937996) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134937996
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N/C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C11H9ClN4/c1-3-8-9(15-5-13)4-7(2)11(10(8)12)16-6-14/h4H,3H2,1-2H3/b15-9+,16-11+
InChIKeyWCUVQQVNZRQNGJ-XGGJEREUSA-N
XLogP2.69
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.69
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
(2-Chloro-4-cyanoimino-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134925690
(5-Chloro-4-cyanoimino-2-fluoro-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937995
(2-Chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937212
(2-Bromo-5-chloro-4-cyanoimino-3-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937745
(5-Tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986694
[2-(Chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10823758
(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
[(1E,4E)-2-Chloro-5-methyl-2,5-cyclohexadiene-1,4-diylidene]biscyanamide
CID 13542870
(4-Isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 20820712
[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 22899921

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134937996) is (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(Cl)/C(=N/C#N)C(C)=C/C1=N\C#N.
What is the InChIKey of (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is WCUVQQVNZRQNGJ-XGGJEREUSA-N. The full InChI is InChI=1S/C11H9ClN4/c1-3-8-9(15-5-13)4-7(2)11(10(8)12)16-6-14/h4H,3H2,1-2H3/b15-9+,16-11+.
What are the key properties of (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 232.67 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134937996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).