methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate

C9H7Br2NO4 — CID 171024306

IUPACmethyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(11)2-5(4-10)8(7)12(14)15/h2-3H,4H2,1H3
InChIKeyMJUMICMLQKZKCT-UHFFFAOYSA-N
MW352.97 g/mol
LogP3.04
Rot. Bonds3

About methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate

methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate (PubChem CID 171024306) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
PubChem CID171024306
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Namemethyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(11)2-5(4-10)8(7)12(14)15/h2-3H,4H2,1H3
InChIKeyMJUMICMLQKZKCT-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate?
The IUPAC name of methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate (CID 171024306) is methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate is COC(=O)c1cc(Br)cc(CBr)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate?
The InChIKey is MJUMICMLQKZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(11)2-5(4-10)8(7)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate?
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate has a molecular weight of 352.97 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate is sourced from PubChem (CID 171024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).