3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol

C14H12BrNO4 — CID 107680337

IUPAC3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
SMILESCc1cc(O)cc(OCc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-9-4-12(17)7-13(5-9)20-8-10-2-3-11(16(18)19)6-14(10)15/h2-7,17H,8H2,1H3
InChIKeyNHGDRRPTJMNWGV-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.95
Rot. Bonds4

About 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol

3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol (PubChem CID 107680337) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
PubChem CID107680337
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
SMILESCc1cc(O)cc(OCc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-9-4-12(17)7-13(5-9)20-8-10-2-3-11(16(18)19)6-14(10)15/h2-7,17H,8H2,1H3
InChIKeyNHGDRRPTJMNWGV-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

2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
CID 115956850
[3-[(2-bromo-4-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79158522
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol (CID 107680337) is 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol is Cc1cc(O)cc(OCc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol?
The InChIKey is NHGDRRPTJMNWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-9-4-12(17)7-13(5-9)20-8-10-2-3-11(16(18)19)6-14(10)15/h2-7,17H,8H2,1H3.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol?
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol 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 3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol is sourced from PubChem (CID 107680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).