5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one

C9H12BrN3O4 — CID 61229449

IUPAC5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one
SMILESCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H12BrN3O4/c1-11-3-7(14)5-12-4-6(10)2-8(9(12)15)13(16)17/h2,4,7,11,14H,3,5H2,1H3
InChIKeyXYOYBRKKEHZMGS-UHFFFAOYSA-N
MW306.12 g/mol
LogP0.10
Rot. Bonds5

About 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one

5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one (PubChem CID 61229449) has the molecular formula C9H12BrN3O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one
PubChem CID61229449
Molecular FormulaC9H12BrN3O4
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one
SMILESCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H12BrN3O4/c1-11-3-7(14)5-12-4-6(10)2-8(9(12)15)13(16)17/h2,4,7,11,14H,3,5H2,1H3
InChIKeyXYOYBRKKEHZMGS-UHFFFAOYSA-N
XLogP0.10
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one (CID 61229449) is 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one is CNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one?
The InChIKey is XYOYBRKKEHZMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4/c1-11-3-7(14)5-12-4-6(10)2-8(9(12)15)13(16)17/h2,4,7,11,14H,3,5H2,1H3.
What are the key properties of 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one?
5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one has a molecular weight of 306.12 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61229449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).