2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene

C16H16BrNO3 — CID 63535168

IUPAC2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(COc2ccc(CBr)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16BrNO3/c1-11-3-4-12(2)14(7-11)10-21-16-6-5-13(9-17)8-15(16)18(19)20/h3-8H,9-10H2,1-2H3
InChIKeyXNUGGAUSZLJHHJ-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.69
Rot. Bonds5

About 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene

2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene (PubChem CID 63535168) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
PubChem CID63535168
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(COc2ccc(CBr)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16BrNO3/c1-11-3-4-12(2)14(7-11)10-21-16-6-5-13(9-17)8-15(16)18(19)20/h3-8H,9-10H2,1-2H3
InChIKeyXNUGGAUSZLJHHJ-UHFFFAOYSA-N
XLogP4.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.69
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

2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 7519959
[4-[(4-fluoro-2-methylphenyl)methoxy]-3-nitrophenyl]methanol
CID 114346258

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene (CID 63535168) is 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene is Cc1ccc(C)c(COc2ccc(CBr)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene?
The InChIKey is XNUGGAUSZLJHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11-3-4-12(2)14(7-11)10-21-16-6-5-13(9-17)8-15(16)18(19)20/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene?
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene has a molecular weight of 350.21 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63535168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).