2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile

C16H15N5O4 — CID 135835001

IUPAC2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4/c1-9(2)20-15(22)11(8-17)10(3)14(16(20)23)19-18-12-6-4-5-7-13(12)21(24)25/h4-7,9,22H,1-3H3/b19-18+
InChIKeyCAAMPDNCGMVCDT-VHEBQXMUSA-N
MW341.33 g/mol
LogP3.64
Rot. Bonds4

About 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile

2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135835001) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID135835001
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4/c1-9(2)20-15(22)11(8-17)10(3)14(16(20)23)19-18-12-6-4-5-7-13(12)21(24)25/h4-7,9,22H,1-3H3/b19-18+
InChIKeyCAAMPDNCGMVCDT-VHEBQXMUSA-N
XLogP3.64
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.64
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835822
5-[(4-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835023
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835864
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135835834
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
1-(2-ethylhexyl)-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile;1-ethyl-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carboxamide
CID 158436888
5-[(2-fluorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135835401
5-[(2-chlorophenyl)diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 135835167
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135668262

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 135835001) is 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is CAAMPDNCGMVCDT-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9(2)20-15(22)11(8-17)10(3)14(16(20)23)19-18-12-6-4-5-7-13(12)21(24)25/h4-7,9,22H,1-3H3/b19-18+.
What are the key properties of 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 341.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135835001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).