1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C15H13NO4 — CID 11265720

IUPAC1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOWKGFSOHSDMRJL-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.38
Rot. Bonds5

About 1-(3-nitro-4-phenylmethoxyphenyl)ethanone

1-(3-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 11265720) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(3-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID11265720
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyOWKGFSOHSDMRJL-UHFFFAOYSA-N
XLogP3.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.38
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 1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(3-nitro-4-phenylmethoxyphenyl)ethanone (CID 11265720) is 1-(3-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(3-nitro-4-phenylmethoxyphenyl)ethanone is CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is OWKGFSOHSDMRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
1-(3-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 271.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 11265720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).