3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one

C12H10N2O4 — CID 82517149

IUPAC3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ccc1CO
InChIInChI=1S/C12H10N2O4/c15-7-9-4-5-11(13-12(9)16)8-2-1-3-10(6-8)14(17)18/h1-6,15H,7H2,(H,13,16)
InChIKeyMKRSNJRBVSEJQQ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.44
Rot. Bonds3

About 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one

3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one (PubChem CID 82517149) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
PubChem CID82517149
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ccc1CO
InChIInChI=1S/C12H10N2O4/c15-7-9-4-5-11(13-12(9)16)8-2-1-3-10(6-8)14(17)18/h1-6,15H,7H2,(H,13,16)
InChIKeyMKRSNJRBVSEJQQ-UHFFFAOYSA-N
XLogP1.44
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 82517135
3-(hydroxymethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681559
1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517056
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
5-(3-nitrophenyl)-2,3-diphenyl-1H-pyrrole
CID 102369150
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one
CID 10663303
6-(3-nitrophenyl)-7H-imidazo[1,2-a]pyrazin-8-one
CID 70057334
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 54185346
2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyridin-4-ium
CID 4290496
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one?
The IUPAC name of 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one (CID 82517149) is 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one is O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ccc1CO.
What is the InChIKey of 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one?
The InChIKey is MKRSNJRBVSEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-7-9-4-5-11(13-12(9)16)8-2-1-3-10(6-8)14(17)18/h1-6,15H,7H2,(H,13,16).
What are the key properties of 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one?
3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one has a molecular weight of 246.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 82517149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).