[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol

C15H14BrNO4 — CID 61391744

IUPAC[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CCOc2c(Br)cccc2CO)cc1
InChIInChI=1S/C15H14BrNO4/c16-14-3-1-2-12(10-18)15(14)21-9-8-11-4-6-13(7-5-11)17(19)20/h1-7,18H,8-10H2
InChIKeyWKYCYVFHYGGLQE-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.47
Rot. Bonds6

About [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol

[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol (PubChem CID 61391744) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
PubChem CID61391744
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CCOc2c(Br)cccc2CO)cc1
InChIInChI=1S/C15H14BrNO4/c16-14-3-1-2-12(10-18)15(14)21-9-8-11-4-6-13(7-5-11)17(19)20/h1-7,18H,8-10H2
InChIKeyWKYCYVFHYGGLQE-UHFFFAOYSA-N
XLogP3.47
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
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 [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol 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

[3-bromo-2-(2-phenylethoxy)phenyl]methanol
CID 61391567
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
2-[2-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 107713105
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
[2-chloro-6-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 114320497
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol
CID 115956391
2-[2-(4-nitrophenyl)ethoxy]pyridine
CID 70249907
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol?
The IUPAC name of [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol (CID 61391744) is [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol.
What is the SMILES notation for [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol?
The canonical SMILES for [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol is O=[N+]([O-])c1ccc(CCOc2c(Br)cccc2CO)cc1.
What is the InChIKey of [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol?
The InChIKey is WKYCYVFHYGGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-14-3-1-2-12(10-18)15(14)21-9-8-11-4-6-13(7-5-11)17(19)20/h1-7,18H,8-10H2.
What are the key properties of [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol?
[3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol has a molecular weight of 352.18 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol is sourced from PubChem (CID 61391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).