[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol

C14H12BrNO4 — CID 63216881

IUPAC[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol
SMILESCc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H12BrNO4/c1-9-6-11(15)2-4-13(9)20-14-5-3-12(16(18)19)7-10(14)8-17/h2-7,17H,8H2,1H3
InChIKeyLPGCVZOKGIZIEE-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.95
Rot. Bonds4

About [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol

[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol (PubChem CID 63216881) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol
PubChem CID63216881
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol
SMILESCc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H12BrNO4/c1-9-6-11(15)2-4-13(9)20-14-5-3-12(16(18)19)7-10(14)8-17/h2-7,17H,8H2,1H3
InChIKeyLPGCVZOKGIZIEE-UHFFFAOYSA-N
XLogP3.95
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.95
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

[5-bromo-2-(4-nitrophenoxy)phenyl]methanol
CID 103600418
[2-[(5-bromo-2-fluorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472893
[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
[2-(1-methylpyrazol-4-yl)oxy-5-nitrophenyl]methanol
CID 116793025

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol?
The IUPAC name of [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol (CID 63216881) is [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol is Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol?
The InChIKey is LPGCVZOKGIZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-9-6-11(15)2-4-13(9)20-14-5-3-12(16(18)19)7-10(14)8-17/h2-7,17H,8H2,1H3.
What are the key properties of [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol?
[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol has a molecular weight of 338.16 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol is sourced from PubChem (CID 63216881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).