1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one

C10H14N2O4 — CID 79356265

IUPAC1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-8-6-10(14)11(4-2-3-5-13)7-9(8)12(15)16/h6-7,13H,2-5H2,1H3
InChIKeyFJXDBJZGDARSGV-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.84
Rot. Bonds5

About 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one

1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one (PubChem CID 79356265) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
PubChem CID79356265
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-8-6-10(14)11(4-2-3-5-13)7-9(8)12(15)16/h6-7,13H,2-5H2,1H3
InChIKeyFJXDBJZGDARSGV-UHFFFAOYSA-N
XLogP0.84
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
CID 86786828
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355034

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one (CID 79356265) is 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(CCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one?
The InChIKey is FJXDBJZGDARSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-8-6-10(14)11(4-2-3-5-13)7-9(8)12(15)16/h6-7,13H,2-5H2,1H3.
What are the key properties of 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one?
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one has a molecular weight of 226.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 79356265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).