1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone

C15H12BrNO4 — CID 104613841

IUPAC1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-9-7-11(16)3-6-15(9)21-12-4-5-14(17(19)20)13(8-12)10(2)18/h3-8H,1-2H3
InChIKeyXJWMNEGJIUILQL-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.66
Rot. Bonds4

About 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone

1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone (PubChem CID 104613841) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
PubChem CID104613841
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-9-7-11(16)3-6-15(9)21-12-4-5-14(17(19)20)13(8-12)10(2)18/h3-8H,1-2H3
InChIKeyXJWMNEGJIUILQL-UHFFFAOYSA-N
XLogP4.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.66
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

5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
1-[2-(4-bromo-3-methylphenoxy)-5-nitrophenyl]ethanone
CID 83136228
1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
1-[5-(4-bromo-2-methylphenoxy)-2-pyridinyl]ethanone
CID 83119046

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone (CID 104613841) is 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone is CC(=O)c1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone?
The InChIKey is XJWMNEGJIUILQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-9-7-11(16)3-6-15(9)21-12-4-5-14(17(19)20)13(8-12)10(2)18/h3-8H,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone?
1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone has a molecular weight of 350.17 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).