1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene

C15H13Br2NO3 — CID 115956850

IUPAC1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
SMILESCc1cccc(CBr)c1OCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H13Br2NO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-5-6-13(18(19)20)7-14(12)17/h2-7H,8-9H2,1H3
InChIKeyQOUBFSCUWPGJND-UHFFFAOYSA-N
MW415.08 g/mol
LogP5.14
Rot. Bonds5

About 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene

1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene (PubChem CID 115956850) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
PubChem CID115956850
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
SMILESCc1cccc(CBr)c1OCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H13Br2NO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-5-6-13(18(19)20)7-14(12)17/h2-7H,8-9H2,1H3
InChIKeyQOUBFSCUWPGJND-UHFFFAOYSA-N
XLogP5.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.08
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
[2-[(2-bromo-4-nitrophenyl)methoxy]-3-fluorophenyl]methanol
CID 115956391
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene (CID 115956850) is 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene is Cc1cccc(CBr)c1OCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene?
The InChIKey is QOUBFSCUWPGJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-5-6-13(18(19)20)7-14(12)17/h2-7H,8-9H2,1H3.
What are the key properties of 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene?
1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene has a molecular weight of 415.08 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene is sourced from PubChem (CID 115956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).