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

C16H16BrNO3 — CID 115558024

IUPAC2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H16BrNO3/c1-10-4-5-11(2)16(12(10)3)21-9-13-6-7-14(17)15(8-13)18(19)20/h4-8H,9H2,1-3H3
InChIKeyKRIZGEQXJQUWBD-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.86
Rot. Bonds4

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

2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene (PubChem CID 115558024) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
PubChem CID115558024
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H16BrNO3/c1-10-4-5-11(2)16(12(10)3)21-9-13-6-7-14(17)15(8-13)18(19)20/h4-8H,9H2,1-3H3
InChIKeyKRIZGEQXJQUWBD-UHFFFAOYSA-N
XLogP4.86
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.86
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-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene (CID 115558024) is 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene is Cc1ccc(C)c(OCc2ccc(Br)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene?
The InChIKey is KRIZGEQXJQUWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-4-5-11(2)16(12(10)3)21-9-13-6-7-14(17)15(8-13)18(19)20/h4-8H,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene?
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene has a molecular weight of 350.21 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene is sourced from PubChem (CID 115558024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).