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

C14H11Br2NO4 — CID 103010874

IUPAC1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H11Br2NO4/c1-8(18)11-4-2-9(15)6-13(11)21-14-7-10(17(19)20)3-5-12(14)16/h2-8,18H,1H3
InChIKeyGGAYVMKNEBFZPG-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.97
Rot. Bonds4

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

1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol (PubChem CID 103010874) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
PubChem CID103010874
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H11Br2NO4/c1-8(18)11-4-2-9(15)6-13(11)21-14-7-10(17(19)20)3-5-12(14)16/h2-8,18H,1H3
InChIKeyGGAYVMKNEBFZPG-UHFFFAOYSA-N
XLogP4.97
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
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-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010587
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
1-[4-bromo-2-(2-bromophenoxy)phenyl]ethanol
CID 82971318
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010640
(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010611
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol (CID 103010874) is 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol is CC(O)c1ccc(Br)cc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol?
The InChIKey is GGAYVMKNEBFZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-8(18)11-4-2-9(15)6-13(11)21-14-7-10(17(19)20)3-5-12(14)16/h2-8,18H,1H3.
What are the key properties of 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol?
1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol has a molecular weight of 417.05 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 103010874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).