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

C16H18N2O4 — CID 82517056

IUPAC1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
SMILESCCCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(CO)c1=O
InChIInChI=1S/C16H18N2O4/c1-2-3-9-17-15(8-7-13(11-19)16(17)20)12-5-4-6-14(10-12)18(21)22/h4-8,10,19H,2-3,9,11H2,1H3
InChIKeyNDQNJIURMPTLMJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.72
Rot. Bonds6

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

1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one (PubChem CID 82517056) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
PubChem CID82517056
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
SMILESCCCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(CO)c1=O
InChIInChI=1S/C16H18N2O4/c1-2-3-9-17-15(8-7-13(11-19)16(17)20)12-5-4-6-14(10-12)18(21)22/h4-8,10,19H,2-3,9,11H2,1H3
InChIKeyNDQNJIURMPTLMJ-UHFFFAOYSA-N
XLogP2.72
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099234
1-ethyl-3-(methylaminomethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517103
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
CID 82516944
1-ethyl-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099228
3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
CID 82517149
1-butyl-3-(ethylaminomethyl)-6-phenylpyridin-2-one
CID 82521163
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
CID 154683486
4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one?
The IUPAC name of 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one (CID 82517056) is 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one.
What is the SMILES notation for 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one?
The canonical SMILES for 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one is CCCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(CO)c1=O.
What is the InChIKey of 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one?
The InChIKey is NDQNJIURMPTLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-3-9-17-15(8-7-13(11-19)16(17)20)12-5-4-6-14(10-12)18(21)22/h4-8,10,19H,2-3,9,11H2,1H3.
What are the key properties of 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one?
1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one is sourced from PubChem (CID 82517056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).