2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone

C16H15NO4 — CID 61055081

IUPAC2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
SMILESCOc1ccc(CC(=O)c2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-11-4-3-5-14(17(19)20)16(11)15(18)10-12-6-8-13(21-2)9-7-12/h3-9H,10H2,1-2H3
InChIKeyQWUKUIUSGIOOON-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone

2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone (PubChem CID 61055081) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
PubChem CID61055081
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
SMILESCOc1ccc(CC(=O)c2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-11-4-3-5-14(17(19)20)16(11)15(18)10-12-6-8-13(21-2)9-7-12/h3-9H,10H2,1-2H3
InChIKeyQWUKUIUSGIOOON-UHFFFAOYSA-N
XLogP3.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone (CID 61055081) is 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone is COc1ccc(CC(=O)c2c(C)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone?
The InChIKey is QWUKUIUSGIOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-4-3-5-14(17(19)20)16(11)15(18)10-12-6-8-13(21-2)9-7-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone?
2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone has a molecular weight of 285.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone is sourced from PubChem (CID 61055081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).