1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one

C11H17N3O4 — CID 82990807

IUPAC1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one
SMILESCCCNCC(O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-2-4-12-6-9(15)7-13-5-3-11(16)10(8-13)14(17)18/h3,5,8-9,12,15H,2,4,6-7H2,1H3
InChIKeyZKQLTFJCLPDBIB-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.12
Rot. Bonds7

About 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one

1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one (PubChem CID 82990807) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one
PubChem CID82990807
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one
SMILESCCCNCC(O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-2-4-12-6-9(15)7-13-5-3-11(16)10(8-13)14(17)18/h3,5,8-9,12,15H,2,4,6-7H2,1H3
InChIKeyZKQLTFJCLPDBIB-UHFFFAOYSA-N
XLogP0.12
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.12
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 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
1-(3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61177751
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
CID 82994412
1-(4-bromo-3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61175285
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602358

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one (CID 82990807) is 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one is CCCNCC(O)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one?
The InChIKey is ZKQLTFJCLPDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-4-12-6-9(15)7-13-5-3-11(16)10(8-13)14(17)18/h3,5,8-9,12,15H,2,4,6-7H2,1H3.
What are the key properties of 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one?
1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one has a molecular weight of 255.27 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82990807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).