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

C9H7Br2NO4 — CID 171023080

IUPACmethyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Br
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3
InChIKeyCHEHWIHBNXANPY-UHFFFAOYSA-N
MW352.97 g/mol
LogP3.04
Rot. Bonds3

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

methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate (PubChem CID 171023080) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
PubChem CID171023080
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Namemethyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Br
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3
InChIKeyCHEHWIHBNXANPY-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)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate (CID 171023080) is methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Br.
What is the InChIKey of methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate?
The InChIKey is CHEHWIHBNXANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate?
methyl 2-bromo-3-(bromomethyl)-5-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 2-bromo-3-(bromomethyl)-5-nitrobenzoate is sourced from PubChem (CID 171023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).