(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C14H15ClN4 — CID 134986694

IUPAC(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C14H15ClN4/c1-5-9-11(18-7-16)6-10(14(2,3)4)13(12(9)15)19-8-17/h6H,5H2,1-4H3/b18-11+,19-13-
InChIKeyKZOSWTJQOBKANK-FQEJOAFASA-N
MW274.75 g/mol
LogP3.72
Rot. Bonds1

About (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134986694) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134986694
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(Cl)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C14H15ClN4/c1-5-9-11(18-7-16)6-10(14(2,3)4)13(12(9)15)19-8-17/h6H,5H2,1-4H3/b18-11+,19-13-
InChIKeyKZOSWTJQOBKANK-FQEJOAFASA-N
XLogP3.72
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134986694) is (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(Cl)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N.
What is the InChIKey of (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is KZOSWTJQOBKANK-FQEJOAFASA-N. The full InChI is InChI=1S/C14H15ClN4/c1-5-9-11(18-7-16)6-10(14(2,3)4)13(12(9)15)19-8-17/h6H,5H2,1-4H3/b18-11+,19-13-.
What are the key properties of (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 274.75 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134986694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).