5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

C17H17BrN4O3 — CID 135835521

IUPAC5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2Br)c1=O
InChIInChI=1S/C17H17BrN4O3/c1-11-12(10-19)16(23)22(8-5-9-25-2)17(24)15(11)21-20-14-7-4-3-6-13(14)18/h3-4,6-7,23H,5,8-9H2,1-2H3/b21-20+
InChIKeyKVKRHJGXFYTNNQ-QZQOTICOSA-N
MW405.25 g/mol
LogP3.95
Rot. Bonds6

About 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835521) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835521
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2Br)c1=O
InChIInChI=1S/C17H17BrN4O3/c1-11-12(10-19)16(23)22(8-5-9-25-2)17(24)15(11)21-20-14-7-4-3-6-13(14)18/h3-4,6-7,23H,5,8-9H2,1-2H3/b21-20+
InChIKeyKVKRHJGXFYTNNQ-QZQOTICOSA-N
XLogP3.95
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
1-benzyl-5-[(2-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835527
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 136679307
2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835521) is 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2Br)c1=O.
What is the InChIKey of 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is KVKRHJGXFYTNNQ-QZQOTICOSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-11-12(10-19)16(23)22(8-5-9-25-2)17(24)15(11)21-20-14-7-4-3-6-13(14)18/h3-4,6-7,23H,5,8-9H2,1-2H3/b21-20+.
What are the key properties of 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 405.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).