2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene

C15H14BrNO3 — CID 107089041

IUPAC2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Oc2c(C)cccc2[N+](=O)[O-])ccc1CBr
InChIInChI=1S/C15H14BrNO3/c1-10-4-3-5-14(17(18)19)15(10)20-13-7-6-12(9-16)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyZHWMTTNZVFEQNT-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.90
Rot. Bonds4

About 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene

2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene (PubChem CID 107089041) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
PubChem CID107089041
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Oc2c(C)cccc2[N+](=O)[O-])ccc1CBr
InChIInChI=1S/C15H14BrNO3/c1-10-4-3-5-14(17(18)19)15(10)20-13-7-6-12(9-16)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyZHWMTTNZVFEQNT-UHFFFAOYSA-N
XLogP4.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methyl-6-nitrophenoxy)phenyl]methanol
CID 115553970
3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
CID 114057069
2-[4-(2-methyl-6-nitrophenoxy)phenyl]ethanol
CID 107709663
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83123552
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
(1S)-1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 103938047
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
CID 115551202
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene (CID 107089041) is 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene is Cc1cc(Oc2c(C)cccc2[N+](=O)[O-])ccc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene?
The InChIKey is ZHWMTTNZVFEQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-10-4-3-5-14(17(18)19)15(10)20-13-7-6-12(9-16)11(2)8-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene?
2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene has a molecular weight of 336.19 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 107089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).