methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate

C16H13ClN4O4 — CID 135981147

IUPACmethyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate
SMILESCOC(=O)c1cc(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H13ClN4O4/c1-8-11(7-18)14(22)21(2)15(23)13(8)20-19-9-4-5-12(17)10(6-9)16(24)25-3/h4-6,22H,1-3H3/b20-19+
InChIKeyBAQGHNOBLILRAL-FMQUCBEESA-N
MW360.76 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate

methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate (PubChem CID 135981147) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate
PubChem CID135981147
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Namemethyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate
SMILESCOC(=O)c1cc(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H13ClN4O4/c1-8-11(7-18)14(22)21(2)15(23)13(8)20-19-9-4-5-12(17)10(6-9)16(24)25-3/h4-6,22H,1-3H3/b20-19+
InChIKeyBAQGHNOBLILRAL-FMQUCBEESA-N
XLogP3.13
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866
5-[(2-chlorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135835167
5-[(2,3-dichlorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135790064
5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
CID 135835492
5-[(2-fluorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135835401
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835864
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 3460140
5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835501
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 137162031
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate (CID 135981147) is methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate is COC(=O)c1cc(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate?
The InChIKey is BAQGHNOBLILRAL-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-8-11(7-18)14(22)21(2)15(23)13(8)20-19-9-4-5-12(17)10(6-9)16(24)25-3/h4-6,22H,1-3H3/b20-19+.
What are the key properties of methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate?
methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate has a molecular weight of 360.76 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]benzoate is sourced from PubChem (CID 135981147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).