2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one

C13H13N3O4 — CID 84591304

IUPAC2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O4/c1-9-5-6-13(18)15(14-9)8-12(17)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3
InChIKeyBNUGYCOFDDOXGI-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one

2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one (PubChem CID 84591304) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
PubChem CID84591304
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O4/c1-9-5-6-13(18)15(14-9)8-12(17)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3
InChIKeyBNUGYCOFDDOXGI-UHFFFAOYSA-N
XLogP1.19
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
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'}

Analyze 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-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

2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97327211
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
CID 99822168
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one (CID 84591304) is 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one?
The InChIKey is BNUGYCOFDDOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-5-6-13(18)15(14-9)8-12(17)10-3-2-4-11(7-10)16(19)20/h2-7,12,17H,8H2,1H3.
What are the key properties of 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one?
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one has a molecular weight of 275.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 84591304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).