2-bromo-1-(bromomethyl)-4-nitrobenzene

C7H5Br2NO2 — CID 14644718

IUPAC2-bromo-1-(bromomethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CBr)c(Br)c1
InChIInChI=1S/C7H5Br2NO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
InChIKeyIHNSPLNYBYYNKQ-UHFFFAOYSA-N
MW294.93 g/mol
LogP3.25
Rot. Bonds2

About 2-bromo-1-(bromomethyl)-4-nitrobenzene

2-bromo-1-(bromomethyl)-4-nitrobenzene (PubChem CID 14644718) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-nitrobenzene
PubChem CID14644718
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name2-bromo-1-(bromomethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CBr)c(Br)c1
InChIInChI=1S/C7H5Br2NO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
InChIKeyIHNSPLNYBYYNKQ-UHFFFAOYSA-N
XLogP3.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
CID 115956850
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
1-(azidomethyl)-2-bromo-4-nitrobenzene
CID 60791558
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
CID 83190380
3-[(2-bromo-4-nitrophenyl)methoxy]azetidine
CID 63106271
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-nitrobenzene (CID 14644718) is 2-bromo-1-(bromomethyl)-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-nitrobenzene?
The InChIKey is IHNSPLNYBYYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2.
What are the key properties of 2-bromo-1-(bromomethyl)-4-nitrobenzene?
2-bromo-1-(bromomethyl)-4-nitrobenzene has a molecular weight of 294.93 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-nitrobenzene is sourced from PubChem (CID 14644718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).