1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene

C16H16BrNO5 — CID 36632094

IUPAC1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
SMILESCOc1cc(COc2cc(C)ccc2[N+](=O)[O-])c(OC)cc1Br
InChIInChI=1S/C16H16BrNO5/c1-10-4-5-13(18(19)20)16(6-10)23-9-11-7-15(22-3)12(17)8-14(11)21-2/h4-8H,9H2,1-3H3
InChIKeyKDPPVYSSBWSOBF-UHFFFAOYSA-N
MW382.21 g/mol
LogP4.26
Rot. Bonds6

About 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene

1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene (PubChem CID 36632094) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
PubChem CID36632094
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
SMILESCOc1cc(COc2cc(C)ccc2[N+](=O)[O-])c(OC)cc1Br
InChIInChI=1S/C16H16BrNO5/c1-10-4-5-13(18(19)20)16(6-10)23-9-11-7-15(22-3)12(17)8-14(11)21-2/h4-8H,9H2,1-3H3
InChIKeyKDPPVYSSBWSOBF-UHFFFAOYSA-N
XLogP4.26
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-bromo-1-[(5-fluoro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 43443648
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
5-methoxy-2-[(5-methyl-2-nitrophenoxy)methyl]pyran-4-one
CID 154750072
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 80725149
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene (CID 36632094) is 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene is COc1cc(COc2cc(C)ccc2[N+](=O)[O-])c(OC)cc1Br.
What is the InChIKey of 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene?
The InChIKey is KDPPVYSSBWSOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-10-4-5-13(18(19)20)16(6-10)23-9-11-7-15(22-3)12(17)8-14(11)21-2/h4-8H,9H2,1-3H3.
What are the key properties of 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene?
1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene has a molecular weight of 382.21 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene is sourced from PubChem (CID 36632094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).