4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene

C14H12BrNO3 — CID 143874994

IUPAC4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
SMILESCc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrNO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15)8-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyJGBMJXMERFMXNB-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.24
Rot. Bonds4

About 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene

4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene (PubChem CID 143874994) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
PubChem CID143874994
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
SMILESCc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrNO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15)8-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyJGBMJXMERFMXNB-UHFFFAOYSA-N
XLogP4.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 54.24
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

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4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
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4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
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4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
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3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene (CID 143874994) is 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene is Cc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene?
The InChIKey is JGBMJXMERFMXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15)8-13(14)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene?
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene has a molecular weight of 322.16 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 143874994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).