1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol

C14H12BrNO4 — CID 110884570

IUPAC1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
SMILESO=[N+]([O-])c1ccccc1OCC(O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)16(18)19/h1-8,13,17H,9H2
InChIKeyJQEBLMMZGBYTKY-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol

1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol (PubChem CID 110884570) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
PubChem CID110884570
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
SMILESO=[N+]([O-])c1ccccc1OCC(O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)16(18)19/h1-8,13,17H,9H2
InChIKeyJQEBLMMZGBYTKY-UHFFFAOYSA-N
XLogP3.47
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.47
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

2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
1-[4-(difluoromethoxy)phenyl]-2-(2-nitrophenoxy)ethanol
CID 75402727
1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
CID 109415938
[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
CID 77468326
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
CID 109417053
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol?
The IUPAC name of 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol (CID 110884570) is 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol is O=[N+]([O-])c1ccccc1OCC(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol?
The InChIKey is JQEBLMMZGBYTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)16(18)19/h1-8,13,17H,9H2.
What are the key properties of 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol?
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol has a molecular weight of 338.16 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol is sourced from PubChem (CID 110884570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).