5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene

C8H7Br2NO2 — CID 131076822

IUPAC5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
SMILESCc1cc(Br)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H7Br2NO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyYWBLGEFAYDDNBX-UHFFFAOYSA-N
MW308.96 g/mol
LogP3.56
Rot. Bonds2

About 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene

5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene (PubChem CID 131076822) has the molecular formula C8H7Br2NO2 and a molecular weight of 308.96 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
PubChem CID131076822
Molecular FormulaC8H7Br2NO2
Molecular Weight308.96 g/mol
Exact Mass306.88
IUPAC Name5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
SMILESCc1cc(Br)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H7Br2NO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyYWBLGEFAYDDNBX-UHFFFAOYSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.96
LogP ≤ 53.56
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-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
CID 131170419
5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
CID 130850398
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
CID 130836965
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene (CID 131076822) is 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene is Cc1cc(Br)cc(CBr)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene?
The InChIKey is YWBLGEFAYDDNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO2/c1-5-2-7(10)3-6(4-9)8(5)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene?
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene has a molecular weight of 308.96 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 131076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).