2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone

C20H13Br2NO4 — CID 13238537

IUPAC2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H13Br2NO4/c21-15-5-9-18(10-6-15)27-17-7-2-13(3-8-17)20(24)11-14-1-4-16(22)12-19(14)23(25)26/h1-10,12H,11H2
InChIKeyLRXWTKJZQHQCOR-UHFFFAOYSA-N
MW491.14 g/mol
LogP6.34
Rot. Bonds6

About 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone

2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone (PubChem CID 13238537) has the molecular formula C20H13Br2NO4 and a molecular weight of 491.14 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone
PubChem CID13238537
Molecular FormulaC20H13Br2NO4
Molecular Weight491.14 g/mol
Exact Mass488.92
IUPAC Name2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H13Br2NO4/c21-15-5-9-18(10-6-15)27-17-7-2-13(3-8-17)20(24)11-14-1-4-16(22)12-19(14)23(25)26/h1-10,12H,11H2
InChIKeyLRXWTKJZQHQCOR-UHFFFAOYSA-N
XLogP6.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.14
LogP ≤ 56.34
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

2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
2-(3,5-dibromophenyl)-1-[4-[4-[2-(3,5-dibromophenyl)acetyl]phenoxy]phenyl]ethanone
CID 68953241
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 87060508
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone (CID 13238537) is 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone is O=C(Cc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone?
The InChIKey is LRXWTKJZQHQCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2NO4/c21-15-5-9-18(10-6-15)27-17-7-2-13(3-8-17)20(24)11-14-1-4-16(22)12-19(14)23(25)26/h1-10,12H,11H2.
What are the key properties of 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone?
2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone has a molecular weight of 491.14 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone is sourced from PubChem (CID 13238537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).