1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone

C15H13NO5 — CID 91863307

IUPAC1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10(17)14-6-5-13(8-15(14)16(19)20)21-9-11-3-2-4-12(18)7-11/h2-8,18H,9H2,1H3
InChIKeyQHRKHEBFVJLNME-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone

1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone (PubChem CID 91863307) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
PubChem CID91863307
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10(17)14-6-5-13(8-15(14)16(19)20)21-9-11-3-2-4-12(18)7-11/h2-8,18H,9H2,1H3
InChIKeyQHRKHEBFVJLNME-UHFFFAOYSA-N
XLogP3.08
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone 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

1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
CID 91863293
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone (CID 91863307) is 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone is CC(=O)c1ccc(OCc2cccc(O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone?
The InChIKey is QHRKHEBFVJLNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10(17)14-6-5-13(8-15(14)16(19)20)21-9-11-3-2-4-12(18)7-11/h2-8,18H,9H2,1H3.
What are the key properties of 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone?
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone has a molecular weight of 287.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone is sourced from PubChem (CID 91863307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).