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

C8H9BrN2O4 — CID 61227728

IUPAC5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCCO
InChIInChI=1S/C8H9BrN2O4/c9-6-4-7(11(14)15)8(13)10(5-6)2-1-3-12/h4-5,12H,1-3H2
InChIKeyBDRGCUQUOSOXBY-UHFFFAOYSA-N
MW277.07 g/mol
LogP0.90
Rot. Bonds4

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

5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one (PubChem CID 61227728) has the molecular formula C8H9BrN2O4 and a molecular weight of 277.07 g/mol. Its IUPAC name is 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one
PubChem CID61227728
Molecular FormulaC8H9BrN2O4
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCCO
InChIInChI=1S/C8H9BrN2O4/c9-6-4-7(11(14)15)8(13)10(5-6)2-1-3-12/h4-5,12H,1-3H2
InChIKeyBDRGCUQUOSOXBY-UHFFFAOYSA-N
XLogP0.90
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-(3-hydroxypropyl)-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one (CID 61227728) is 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1CCCO.
What is the InChIKey of 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one?
The InChIKey is BDRGCUQUOSOXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4/c9-6-4-7(11(14)15)8(13)10(5-6)2-1-3-12/h4-5,12H,1-3H2.
What are the key properties of 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one?
5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one has a molecular weight of 277.07 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-hydroxypropyl)-3-nitropyridin-2-one is sourced from PubChem (CID 61227728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).