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

C9H11BrN2O4 — CID 103962065

IUPAC3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c10-7-5-11(3-1-2-4-13)6-8(9(7)14)12(15)16/h5-6,13H,1-4H2
InChIKeyOXLFMQYFMWBDKV-UHFFFAOYSA-N
MW291.10 g/mol
LogP1.29
Rot. Bonds5

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

3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one (PubChem CID 103962065) 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-4-one.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one
PubChem CID103962065
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one
SMILESO=c1c(Br)cn(CCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c10-7-5-11(3-1-2-4-13)6-8(9(7)14)12(15)16/h5-6,13H,1-4H2
InChIKeyOXLFMQYFMWBDKV-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one (CID 103962065) is 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one is O=c1c(Br)cn(CCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one?
The InChIKey is OXLFMQYFMWBDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c10-7-5-11(3-1-2-4-13)6-8(9(7)14)12(15)16/h5-6,13H,1-4H2.
What are the key properties of 3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-one?
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-4-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-4-one is sourced from PubChem (CID 103962065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).