methyl 3,4-dibromo-2-nitrobenzoate

C8H5Br2NO4 — CID 171022557

IUPACmethyl 3,4-dibromo-2-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5Br2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3
InChIKeyDRDDCUVGKOZPSM-UHFFFAOYSA-N
MW338.94 g/mol
LogP2.91
Rot. Bonds2

About methyl 3,4-dibromo-2-nitrobenzoate

methyl 3,4-dibromo-2-nitrobenzoate (PubChem CID 171022557) has the molecular formula C8H5Br2NO4 and a molecular weight of 338.94 g/mol. Its IUPAC name is methyl 3,4-dibromo-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,4-dibromo-2-nitrobenzoate
PubChem CID171022557
Molecular FormulaC8H5Br2NO4
Molecular Weight338.94 g/mol
Exact Mass336.86
IUPAC Namemethyl 3,4-dibromo-2-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5Br2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3
InChIKeyDRDDCUVGKOZPSM-UHFFFAOYSA-N
XLogP2.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.94
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
1,2,4-tribromo-3-nitrobenzene
CID 118837685
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibromo-2-nitrobenzoate?
The IUPAC name of methyl 3,4-dibromo-2-nitrobenzoate (CID 171022557) is methyl 3,4-dibromo-2-nitrobenzoate.
What is the SMILES notation for methyl 3,4-dibromo-2-nitrobenzoate?
The canonical SMILES for methyl 3,4-dibromo-2-nitrobenzoate is COC(=O)c1ccc(Br)c(Br)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,4-dibromo-2-nitrobenzoate?
The InChIKey is DRDDCUVGKOZPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3.
What are the key properties of methyl 3,4-dibromo-2-nitrobenzoate?
methyl 3,4-dibromo-2-nitrobenzoate has a molecular weight of 338.94 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibromo-2-nitrobenzoate is sourced from PubChem (CID 171022557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).