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

C8H9BrN2O4 — CID 61227919

IUPAC5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one
SMILESCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H9BrN2O4/c1-5(12)3-10-4-6(9)2-7(8(10)13)11(14)15/h2,4-5,12H,3H2,1H3
InChIKeyHNPGZVCCMWXLMY-UHFFFAOYSA-N
MW277.07 g/mol
LogP0.90
Rot. Bonds3

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

5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one (PubChem CID 61227919) has the molecular formula C8H9BrN2O4 and a molecular weight of 277.07 g/mol. Its IUPAC name is 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one
PubChem CID61227919
Molecular FormulaC8H9BrN2O4
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one
SMILESCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H9BrN2O4/c1-5(12)3-10-4-6(9)2-7(8(10)13)11(14)15/h2,4-5,12H,3H2,1H3
InChIKeyHNPGZVCCMWXLMY-UHFFFAOYSA-N
XLogP0.90
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 50.90
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-hydroxypropyl)-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one (CID 61227919) is 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one is CC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one?
The InChIKey is HNPGZVCCMWXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4/c1-5(12)3-10-4-6(9)2-7(8(10)13)11(14)15/h2,4-5,12H,3H2,1H3.
What are the key properties of 5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one?
5-bromo-1-(2-hydroxypropyl)-3-nitropyridin-2-one has a molecular weight of 277.07 g/mol, XLogP of 0.90, 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-hydroxypropyl)-3-nitropyridin-2-one is sourced from PubChem (CID 61227919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).