1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone

C16H15NO4 — CID 43509189

IUPAC1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H15NO4/c1-11-14(6-4-8-16(11)17(19)20)10-21-15-7-3-5-13(9-15)12(2)18/h3-9H,10H2,1-2H3
InChIKeyQDAQNAPFZTZPNN-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.68
Rot. Bonds5

About 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone

1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 43509189) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID43509189
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H15NO4/c1-11-14(6-4-8-16(11)17(19)20)10-21-15-7-3-5-13(9-15)12(2)18/h3-9H,10H2,1-2H3
InChIKeyQDAQNAPFZTZPNN-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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

1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
CID 103844529
1-[4-[(2-fluoro-3-nitrophenyl)methoxy]phenyl]ethanone
CID 107349549
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
1-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]ethanone
CID 112549927
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone (CID 43509189) is 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone is CC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is QDAQNAPFZTZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-14(6-4-8-16(11)17(19)20)10-21-15-7-3-5-13(9-15)12(2)18/h3-9H,10H2,1-2H3.
What are the key properties of 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone?
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 285.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 43509189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).