3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one

C16H18N2O4 — CID 82516944

IUPAC3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
SMILESCC(C)Cn1c(-c2ccc([N+](=O)[O-])cc2)ccc(CO)c1=O
InChIInChI=1S/C16H18N2O4/c1-11(2)9-17-15(8-5-13(10-19)16(17)20)12-3-6-14(7-4-12)18(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKeyZCCOBKXBGKIYSJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.57
Rot. Bonds5

About 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one

3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one (PubChem CID 82516944) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
PubChem CID82516944
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
SMILESCC(C)Cn1c(-c2ccc([N+](=O)[O-])cc2)ccc(CO)c1=O
InChIInChI=1S/C16H18N2O4/c1-11(2)9-17-15(8-5-13(10-19)16(17)20)12-3-6-14(7-4-12)18(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKeyZCCOBKXBGKIYSJ-UHFFFAOYSA-N
XLogP2.57
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.57
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-(4-chlorophenyl)-3-(hydroxymethyl)-1-(2-methylpropyl)pyridin-2-one
CID 82519259
1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517056
2-[6-(4-fluorophenyl)-1-(2-methylpropyl)-2-oxo-3-pyridinyl]acetic acid
CID 82519501
2-[1-methyl-6-(4-nitrophenyl)-2-oxo-3-pyridinyl]acetic acid
CID 82517008
3-(hydroxymethyl)-6-(2-methoxyphenyl)-1-(2-methylpropyl)pyridin-2-one
CID 82518942
6-(4-methylphenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099063
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
1-ethyl-3-(methylaminomethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517103
6-(4-chlorophenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82519305
5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671989
6-(4-chlorophenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099160
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one (CID 82516944) is 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one is CC(C)Cn1c(-c2ccc([N+](=O)[O-])cc2)ccc(CO)c1=O.
What is the InChIKey of 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one?
The InChIKey is ZCCOBKXBGKIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(2)9-17-15(8-5-13(10-19)16(17)20)12-3-6-14(7-4-12)18(21)22/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one?
3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one is sourced from PubChem (CID 82516944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).