1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone

C14H9BrClNO4 — CID 82955573

IUPAC1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClNO4/c1-8(18)11-6-9(15)2-4-13(11)21-14-5-3-10(16)7-12(14)17(19)20/h2-7H,1H3
InChIKeyMXALIBMRDQJEMG-UHFFFAOYSA-N
MW370.59 g/mol
LogP5.01
Rot. Bonds4

About 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone

1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone (PubChem CID 82955573) has the molecular formula C14H9BrClNO4 and a molecular weight of 370.59 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
PubChem CID82955573
Molecular FormulaC14H9BrClNO4
Molecular Weight370.59 g/mol
Exact Mass368.94
IUPAC Name1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClNO4/c1-8(18)11-6-9(15)2-4-13(11)21-14-5-3-10(16)7-12(14)17(19)20/h2-7H,1H3
InChIKeyMXALIBMRDQJEMG-UHFFFAOYSA-N
XLogP5.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.01
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

4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[5-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971527
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-bromo-2-(4-chloro-2-nitrophenoxy)benzenecarboximidamide
CID 114904854
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
1-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone (CID 82955573) is 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone is CC(=O)c1cc(Br)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone?
The InChIKey is MXALIBMRDQJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO4/c1-8(18)11-6-9(15)2-4-13(11)21-14-5-3-10(16)7-12(14)17(19)20/h2-7H,1H3.
What are the key properties of 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone?
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone has a molecular weight of 370.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 82955573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).