1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile

C15H13N3O4 — CID 82099234

IUPAC1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccc([N+](=O)[O-])c2)n(CCCO)c1=O
InChIInChI=1S/C15H13N3O4/c16-10-12-5-6-14(17(15(12)20)7-2-8-19)11-3-1-4-13(9-11)18(21)22/h1,3-6,9,19H,2,7-8H2
InChIKeyDNUCMCNHGFABSD-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.68
Rot. Bonds5

About 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile

1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile (PubChem CID 82099234) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
PubChem CID82099234
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccc([N+](=O)[O-])c2)n(CCCO)c1=O
InChIInChI=1S/C15H13N3O4/c16-10-12-5-6-14(17(15(12)20)7-2-8-19)11-3-1-4-13(9-11)18(21)22/h1,3-6,9,19H,2,7-8H2
InChIKeyDNUCMCNHGFABSD-UHFFFAOYSA-N
XLogP1.68
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099228
1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517056
1-(2-hydroxyethyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147126
6-(4-chlorophenyl)-1-(3-hydroxypropyl)-2-oxopyridine-3-carbonitrile
CID 82099168
1-(3-cyanopropyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147729
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
2-oxo-6-(3-propoxyphenyl)-1-propylpyridine-3-carbonitrile
CID 82518204
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
1-ethyl-3-(methylaminomethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517103
6-(4-tert-butylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099274
6-(3-ethoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
CID 82518322

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile (CID 82099234) is 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile is N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)n(CCCO)c1=O.
What is the InChIKey of 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is DNUCMCNHGFABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-10-12-5-6-14(17(15(12)20)7-2-8-19)11-3-1-4-13(9-11)18(21)22/h1,3-6,9,19H,2,7-8H2.
What are the key properties of 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile?
1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 299.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82099234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).