1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene

C14H12BrNO3 — CID 115557958

IUPAC1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
SMILESCc1ccccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrNO3/c1-10-4-2-3-5-14(10)19-9-11-6-7-12(15)13(8-11)16(17)18/h2-8H,9H2,1H3
InChIKeySUSCHTLKXVQBET-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.24
Rot. Bonds4

About 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene

1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene (PubChem CID 115557958) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
PubChem CID115557958
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
SMILESCc1ccccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrNO3/c1-10-4-2-3-5-14(10)19-9-11-6-7-12(15)13(8-11)16(17)18/h2-8H,9H2,1H3
InChIKeySUSCHTLKXVQBET-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

1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-[(3-bromo-4-fluorophenyl)methoxy]-2-methyl-3-nitrobenzene
CID 63456882
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene (CID 115557958) is 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene is Cc1ccccc1OCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene?
The InChIKey is SUSCHTLKXVQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-10-4-2-3-5-14(10)19-9-11-6-7-12(15)13(8-11)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene?
1-bromo-4-[(2-methylphenoxy)methyl]-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 1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 115557958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).