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

C11H16BrN3O4 — CID 61229451

IUPAC5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one
SMILESCCCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H16BrN3O4/c1-2-3-13-5-9(16)7-14-6-8(12)4-10(11(14)17)15(18)19/h4,6,9,13,16H,2-3,5,7H2,1H3
InChIKeyGQCTWUJUZGPRIG-UHFFFAOYSA-N
MW334.17 g/mol
LogP0.88
Rot. Bonds7

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

5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one (PubChem CID 61229451) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one
PubChem CID61229451
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one
SMILESCCCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C11H16BrN3O4/c1-2-3-13-5-9(16)7-14-6-8(12)4-10(11(14)17)15(18)19/h4,6,9,13,16H,2-3,5,7H2,1H3
InChIKeyGQCTWUJUZGPRIG-UHFFFAOYSA-N
XLogP0.88
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one (CID 61229451) is 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one is CCCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one?
The InChIKey is GQCTWUJUZGPRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4/c1-2-3-13-5-9(16)7-14-6-8(12)4-10(11(14)17)15(18)19/h4,6,9,13,16H,2-3,5,7H2,1H3.
What are the key properties of 5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one?
5-bromo-1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-2-one has a molecular weight of 334.17 g/mol, XLogP of 0.88, 7 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-(propylamino)propyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61229451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).