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

C14H11Br2NO3 — CID 63535205

IUPAC1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1c(Br)cccc1CBr
InChIInChI=1S/C14H11Br2NO3/c15-8-10-5-3-6-12(16)14(10)20-9-11-4-1-2-7-13(11)17(18)19/h1-7H,8-9H2
InChIKeyJXKCZAVCFATRSR-UHFFFAOYSA-N
MW401.05 g/mol
LogP4.83
Rot. Bonds5

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

1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene (PubChem CID 63535205) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
PubChem CID63535205
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1c(Br)cccc1CBr
InChIInChI=1S/C14H11Br2NO3/c15-8-10-5-3-6-12(16)14(10)20-9-11-4-1-2-7-13(11)17(18)19/h1-7H,8-9H2
InChIKeyJXKCZAVCFATRSR-UHFFFAOYSA-N
XLogP4.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene (CID 63535205) is 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccccc1COc1c(Br)cccc1CBr.
What is the InChIKey of 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene?
The InChIKey is JXKCZAVCFATRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c15-8-10-5-3-6-12(16)14(10)20-9-11-4-1-2-7-13(11)17(18)19/h1-7H,8-9H2.
What are the key properties of 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene?
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene has a molecular weight of 401.05 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 63535205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).