1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene

C15H14BrNO3 — CID 115557951

IUPAC1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
SMILESCc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H14BrNO3/c1-10-4-3-5-15(11(10)2)20-9-12-6-7-13(16)14(8-12)17(18)19/h3-8H,9H2,1-2H3
InChIKeyVZODOYPVUKANKQ-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.55
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene

1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene (PubChem CID 115557951) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
PubChem CID115557951
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
SMILESCc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H14BrNO3/c1-10-4-3-5-15(11(10)2)20-9-12-6-7-13(16)14(8-12)17(18)19/h3-8H,9H2,1-2H3
InChIKeyVZODOYPVUKANKQ-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
1-[(3-bromo-4-fluorophenyl)methoxy]-2-methyl-3-nitrobenzene
CID 63456882
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395
[5-[(2-fluoro-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 107660728

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene (CID 115557951) is 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene is Cc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene?
The InChIKey is VZODOYPVUKANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-10-4-3-5-15(11(10)2)20-9-12-6-7-13(16)14(8-12)17(18)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene?
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene has a molecular weight of 336.19 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene is sourced from PubChem (CID 115557951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).