2-(5-bromo-2-nitrophenoxy)-1-phenylethanol

C14H12BrNO4 — CID 67246445

IUPAC2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(Br)cc1OCC(O)c1ccccc1
InChIInChI=1S/C14H12BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2
InChIKeyNOKNUSXIRSNMQE-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.47
Rot. Bonds5

About 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol

2-(5-bromo-2-nitrophenoxy)-1-phenylethanol (PubChem CID 67246445) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol.

Molecular Properties

Compound Name2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
PubChem CID67246445
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(Br)cc1OCC(O)c1ccccc1
InChIInChI=1S/C14H12BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2
InChIKeyNOKNUSXIRSNMQE-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'}

Analyze 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014
2-(4-bromo-2-chlorophenoxy)-1-phenylethanol
CID 60725947
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
CID 102947238
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
3-(5-bromo-2-nitrophenoxy)propanal
CID 166167421
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-1-phenylethanol
CID 63367802
(E)-4-(5-bromo-2-nitrophenoxy)but-2-en-1-ol
CID 56648115
2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
CID 109417053

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol?
The IUPAC name of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol (CID 67246445) is 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol.
What is the SMILES notation for 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol?
The canonical SMILES for 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol is O=[N+]([O-])c1ccc(Br)cc1OCC(O)c1ccccc1.
What is the InChIKey of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol?
The InChIKey is NOKNUSXIRSNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2.
What are the key properties of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol?
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol 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 2-(5-bromo-2-nitrophenoxy)-1-phenylethanol is sourced from PubChem (CID 67246445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).