3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one

C16H15NO4 — CID 116692074

IUPAC3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-12-7-8-14(17(19)20)11-16(12)21-10-9-15(18)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
InChIKeyNADWZHZOEUDDLM-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.56
Rot. Bonds6

About 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one

3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one (PubChem CID 116692074) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
PubChem CID116692074
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-12-7-8-14(17(19)20)11-16(12)21-10-9-15(18)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
InChIKeyNADWZHZOEUDDLM-UHFFFAOYSA-N
XLogP3.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-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

3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
CID 60778673
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
CID 115994725
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one (CID 116692074) is 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one is Cc1ccc([N+](=O)[O-])cc1OCCC(=O)c1ccccc1.
What is the InChIKey of 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one?
The InChIKey is NADWZHZOEUDDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-12-7-8-14(17(19)20)11-16(12)21-10-9-15(18)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one?
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one has a molecular weight of 285.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one is sourced from PubChem (CID 116692074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).