1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one

C16H15NO4 — CID 158664219

IUPAC1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1CC(=O)Cc1ccccc1
InChIInChI=1S/C16H15NO4/c1-21-16-8-7-14(17(19)20)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChIKeyIDDMKCNKBOYHKX-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.96
Rot. Bonds6

About 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one

1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one (PubChem CID 158664219) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
PubChem CID158664219
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1CC(=O)Cc1ccccc1
InChIInChI=1S/C16H15NO4/c1-21-16-8-7-14(17(19)20)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChIKeyIDDMKCNKBOYHKX-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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'}

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Related Compounds

2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 31668852
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-(2-fluoro-4-nitrophenoxy)-3-phenylpropan-2-one
CID 61038327
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
CID 106798888
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one (CID 158664219) is 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one is COc1ccc([N+](=O)[O-])cc1CC(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one?
The InChIKey is IDDMKCNKBOYHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-16-8-7-14(17(19)20)10-13(16)11-15(18)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one?
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one has a molecular weight of 285.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one is sourced from PubChem (CID 158664219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).