3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one

C9H11BrN2O4 — CID 104505940

IUPAC3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CCCCO
InChIInChI=1S/C9H11BrN2O4/c10-8-5-7(12(15)16)6-11(9(8)14)3-1-2-4-13/h5-6,13H,1-4H2
InChIKeyHGPWYBWZCVIECY-UHFFFAOYSA-N
MW291.10 g/mol
LogP1.29
Rot. Bonds5

About 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one

3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one (PubChem CID 104505940) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
PubChem CID104505940
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CCCCO
InChIInChI=1S/C9H11BrN2O4/c10-8-5-7(12(15)16)6-11(9(8)14)3-1-2-4-13/h5-6,13H,1-4H2
InChIKeyHGPWYBWZCVIECY-UHFFFAOYSA-N
XLogP1.29
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.29
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

3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
6-(3-bromo-5-nitro-2-oxo-1-pyridinyl)hexanehydrazide
CID 104506054
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
3-bromo-1-[2-(cyclopropylamino)ethyl]-5-nitropyridin-2-one
CID 113420334
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
CID 102974045
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one (CID 104505940) is 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one is O=c1c(Br)cc([N+](=O)[O-])cn1CCCCO.
What is the InChIKey of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one?
The InChIKey is HGPWYBWZCVIECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c10-8-5-7(12(15)16)6-11(9(8)14)3-1-2-4-13/h5-6,13H,1-4H2.
What are the key properties of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one?
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one has a molecular weight of 291.10 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one is sourced from PubChem (CID 104505940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).