(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate

C21H15ClN4O2 — CID 138858303

IUPAC(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
SMILESCc1nc(OC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C21H15ClN4O2/c1-13-18(12-23)20(28-21(27)15-8-10-16(22)11-9-15)24-14(2)19(13)26-25-17-6-4-3-5-7-17/h3-11H,1-2H3/b26-25+
InChIKeyUVBOFKNOYYTKPL-OCEACIFDSA-N
MW390.83 g/mol
LogP5.86
Rot. Bonds4

About (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate

(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate (PubChem CID 138858303) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
PubChem CID138858303
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
SMILESCc1nc(OC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C21H15ClN4O2/c1-13-18(12-23)20(28-21(27)15-8-10-16(22)11-9-15)24-14(2)19(13)26-25-17-6-4-3-5-7-17/h3-11H,1-2H3/b26-25+
InChIKeyUVBOFKNOYYTKPL-OCEACIFDSA-N
XLogP5.86
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate
CID 138858399
2-chloro-5-[(4-chlorophenyl)diazenyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 10861499
(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate
CID 138858207
4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 170908770
5-[(4-chlorophenyl)diazenyl]-4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 137207284
ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,6-dimethyl-5-phenyldiazenylpyridine-3-carboxylate
CID 10552216
(3-cyano-4,6-dimethyl-2-pyridinyl) 4-methylbenzoate
CID 7573946
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate
CID 54430251
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835864
S-[3-cyano-4,6-dimethyl-5-[(4-nitrophenyl)diazenyl]-2-pyridinyl] 2-chloroethanethioate
CID 102479730
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate?
The IUPAC name of (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate (CID 138858303) is (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate.
What is the SMILES notation for (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate?
The canonical SMILES for (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate is Cc1nc(OC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1/N=N/c1ccccc1.
What is the InChIKey of (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate?
The InChIKey is UVBOFKNOYYTKPL-OCEACIFDSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c1-13-18(12-23)20(28-21(27)15-8-10-16(22)11-9-15)24-14(2)19(13)26-25-17-6-4-3-5-7-17/h3-11H,1-2H3/b26-25+.
What are the key properties of (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate?
(3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate has a molecular weight of 390.83 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate is sourced from PubChem (CID 138858303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).