methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate

C9H7Br2NO4 — CID 58919607

IUPACmethyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
SMILESCOC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)8-5(4-10)7(12(14)15)3-2-6(8)11/h2-3H,4H2,1H3
InChIKeyYSFLWMRMBJSAJJ-UHFFFAOYSA-N
MW352.97 g/mol
LogP3.04
Rot. Bonds3

About methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate

methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate (PubChem CID 58919607) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
PubChem CID58919607
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Namemethyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
SMILESCOC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)8-5(4-10)7(12(14)15)3-2-6(8)11/h2-3H,4H2,1H3
InChIKeyYSFLWMRMBJSAJJ-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 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate?
The IUPAC name of methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate (CID 58919607) is methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate?
The canonical SMILES for methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate is COC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr.
What is the InChIKey of methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate?
The InChIKey is YSFLWMRMBJSAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-9(13)8-5(4-10)7(12(14)15)3-2-6(8)11/h2-3H,4H2,1H3.
What are the key properties of methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate?
methyl 6-bromo-2-(bromomethyl)-3-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 6-bromo-2-(bromomethyl)-3-nitrobenzoate is sourced from PubChem (CID 58919607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).