5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one

C7H7BrN2O4 — CID 61227725

IUPAC5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCO
InChIInChI=1S/C7H7BrN2O4/c8-5-3-6(10(13)14)7(12)9(4-5)1-2-11/h3-4,11H,1-2H2
InChIKeyXVXXYAWPFWWQPR-UHFFFAOYSA-N
MW263.05 g/mol
LogP0.51
Rot. Bonds3

About 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one

5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one (PubChem CID 61227725) has the molecular formula C7H7BrN2O4 and a molecular weight of 263.05 g/mol. Its IUPAC name is 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one
PubChem CID61227725
Molecular FormulaC7H7BrN2O4
Molecular Weight263.05 g/mol
Exact Mass261.96
IUPAC Name5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCO
InChIInChI=1S/C7H7BrN2O4/c8-5-3-6(10(13)14)7(12)9(4-5)1-2-11/h3-4,11H,1-2H2
InChIKeyXVXXYAWPFWWQPR-UHFFFAOYSA-N
XLogP0.51
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.05
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one (CID 61227725) is 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1CCO.
What is the InChIKey of 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one?
The InChIKey is XVXXYAWPFWWQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O4/c8-5-3-6(10(13)14)7(12)9(4-5)1-2-11/h3-4,11H,1-2H2.
What are the key properties of 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one?
5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one has a molecular weight of 263.05 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-hydroxyethyl)-3-nitropyridin-2-one is sourced from PubChem (CID 61227725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).