methyl 2-(3,4-dibromo-2-nitrophenyl)acetate

C9H7Br2NO4 — CID 171022761

IUPACmethyl 2-(3,4-dibromo-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-7(13)4-5-2-3-6(10)8(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyRDTJSKHZPYSNSF-UHFFFAOYSA-N
MW352.97 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-(3,4-dibromo-2-nitrophenyl)acetate

methyl 2-(3,4-dibromo-2-nitrophenyl)acetate (PubChem CID 171022761) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is methyl 2-(3,4-dibromo-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dibromo-2-nitrophenyl)acetate
PubChem CID171022761
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Namemethyl 2-(3,4-dibromo-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO4/c1-16-7(13)4-5-2-3-6(10)8(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyRDTJSKHZPYSNSF-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
CID 171030192
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
CID 134632868
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
1,2,4-tribromo-3-nitrobenzene
CID 118837685
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dibromo-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3,4-dibromo-2-nitrophenyl)acetate (CID 171022761) is methyl 2-(3,4-dibromo-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3,4-dibromo-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3,4-dibromo-2-nitrophenyl)acetate is COC(=O)Cc1ccc(Br)c(Br)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3,4-dibromo-2-nitrophenyl)acetate?
The InChIKey is RDTJSKHZPYSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-7(13)4-5-2-3-6(10)8(11)9(5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3,4-dibromo-2-nitrophenyl)acetate?
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate has a molecular weight of 352.97 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dibromo-2-nitrophenyl)acetate is sourced from PubChem (CID 171022761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).