[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol

C14H12BrNO4 — CID 103589250

IUPAC[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(Br)cc(OCc2ccc(CO)cc2)c1
InChIInChI=1S/C14H12BrNO4/c15-12-5-13(16(18)19)7-14(6-12)20-9-11-3-1-10(8-17)2-4-11/h1-7,17H,8-9H2
InChIKeyODKKTKDGUNPRRH-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.43
Rot. Bonds5

About [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol

[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol (PubChem CID 103589250) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
PubChem CID103589250
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(Br)cc(OCc2ccc(CO)cc2)c1
InChIInChI=1S/C14H12BrNO4/c15-12-5-13(16(18)19)7-14(6-12)20-9-11-3-1-10(8-17)2-4-11/h1-7,17H,8-9H2
InChIKeyODKKTKDGUNPRRH-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
[4-[(3-methoxy-5-nitrophenyl)methoxy]phenyl]methanol
CID 81152309
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103589022
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 103588395
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
2-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carbohydrazide
CID 103589511
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol?
The IUPAC name of [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol (CID 103589250) is [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol.
What is the SMILES notation for [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol?
The canonical SMILES for [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol is O=[N+]([O-])c1cc(Br)cc(OCc2ccc(CO)cc2)c1.
What is the InChIKey of [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol?
The InChIKey is ODKKTKDGUNPRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-12-5-13(16(18)19)7-14(6-12)20-9-11-3-1-10(8-17)2-4-11/h1-7,17H,8-9H2.
What are the key properties of [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol?
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol has a molecular weight of 338.16 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol is sourced from PubChem (CID 103589250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).