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

C13H13ClN4 — CID 134937212

IUPAC(2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(CC)/C(=N/C#N)C(Cl)=C(C)/C1=N\C#N
InChIInChI=1S/C13H13ClN4/c1-4-9-10(5-2)13(18-7-16)11(14)8(3)12(9)17-6-15/h4-5H2,1-3H3/b17-12+,18-13-
InChIKeyYDIHUBPLEPIUDZ-HUPOLGGESA-N
MW260.73 g/mol
LogP3.47
Rot. Bonds2

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

(2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134937212) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134937212
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name(2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(CC)/C(=N/C#N)C(Cl)=C(C)/C1=N\C#N
InChIInChI=1S/C13H13ClN4/c1-4-9-10(5-2)13(18-7-16)11(14)8(3)12(9)17-6-15/h4-5H2,1-3H3/b17-12+,18-13-
InChIKeyYDIHUBPLEPIUDZ-HUPOLGGESA-N
XLogP3.47
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.47
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-3-ethyl-5-fluoro-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134925690
(2-Chloro-4-cyanoimino-5-fluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986557
(4-Cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936879
(2-Chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937996
(4-Cyanoimino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329895
(2,3-Dichloro-4-cyanoimino-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 10610857

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134937212) is (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(CC)/C(=N/C#N)C(Cl)=C(C)/C1=N\C#N.
What is the InChIKey of (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is YDIHUBPLEPIUDZ-HUPOLGGESA-N. The full InChI is InChI=1S/C13H13ClN4/c1-4-9-10(5-2)13(18-7-16)11(14)8(3)12(9)17-6-15/h4-5H2,1-3H3/b17-12+,18-13-.
What are the key properties of (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 260.73 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanoimino-5,6-diethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134937212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).