methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate

C9H7Br2NO4 — CID 167501724

IUPACmethyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)5-2-3-7(11)6(4-10)8(5)12(14)15/h2-3H,4H2,1H3
InChIKeyQNTMKJWFAFYCRU-UHFFFAOYSA-N
MW352.97 g/mol
LogP3.04
Rot. Bonds3

About methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate

methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate (PubChem CID 167501724) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
PubChem CID167501724
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Namemethyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-9(13)5-2-3-7(11)6(4-10)8(5)12(14)15/h2-3H,4H2,1H3
InChIKeyQNTMKJWFAFYCRU-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'}

Analyze methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
CID 141093275
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate?
The IUPAC name of methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate (CID 167501724) is methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate is COC(=O)c1ccc(Br)c(CBr)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate?
The InChIKey is QNTMKJWFAFYCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-9(13)5-2-3-7(11)6(4-10)8(5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate?
methyl 4-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 4-bromo-3-(bromomethyl)-2-nitrobenzoate is sourced from PubChem (CID 167501724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).