1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone

C15H13NO5 — CID 91416807

IUPAC1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C15H13NO5/c1-10(17)12-8-14(20-2)15(9-13(12)16(18)19)21-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyJTGVBAUUQXBVAZ-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.60
Rot. Bonds5

About 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone

1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone (PubChem CID 91416807) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
PubChem CID91416807
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C15H13NO5/c1-10(17)12-8-14(20-2)15(9-13(12)16(18)19)21-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyJTGVBAUUQXBVAZ-UHFFFAOYSA-N
XLogP3.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2472710
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone?
The IUPAC name of 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone (CID 91416807) is 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone?
The canonical SMILES for 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone is COc1cc(C(C)=O)c([N+](=O)[O-])cc1Oc1ccccc1.
What is the InChIKey of 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone?
The InChIKey is JTGVBAUUQXBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10(17)12-8-14(20-2)15(9-13(12)16(18)19)21-11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone?
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone has a molecular weight of 287.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone is sourced from PubChem (CID 91416807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).