methyl 4-bromo-5-cyano-2-nitrobenzoate

C9H5BrN2O4 — CID 131568230

IUPACmethyl 4-bromo-5-cyano-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c1-16-9(13)6-2-5(4-11)7(10)3-8(6)12(14)15/h2-3H,1H3
InChIKeyWYEJGLLIQHQXNU-UHFFFAOYSA-N
MW285.05 g/mol
LogP2.02
Rot. Bonds2

About methyl 4-bromo-5-cyano-2-nitrobenzoate

methyl 4-bromo-5-cyano-2-nitrobenzoate (PubChem CID 131568230) has the molecular formula C9H5BrN2O4 and a molecular weight of 285.05 g/mol. Its IUPAC name is methyl 4-bromo-5-cyano-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-cyano-2-nitrobenzoate
PubChem CID131568230
Molecular FormulaC9H5BrN2O4
Molecular Weight285.05 g/mol
Exact Mass283.94
IUPAC Namemethyl 4-bromo-5-cyano-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrN2O4/c1-16-9(13)6-2-5(4-11)7(10)3-8(6)12(14)15/h2-3H,1H3
InChIKeyWYEJGLLIQHQXNU-UHFFFAOYSA-N
XLogP2.02
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-cyano-2-nitrobenzoate?
The IUPAC name of methyl 4-bromo-5-cyano-2-nitrobenzoate (CID 131568230) is methyl 4-bromo-5-cyano-2-nitrobenzoate.
What is the SMILES notation for methyl 4-bromo-5-cyano-2-nitrobenzoate?
The canonical SMILES for methyl 4-bromo-5-cyano-2-nitrobenzoate is COC(=O)c1cc(C#N)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-5-cyano-2-nitrobenzoate?
The InChIKey is WYEJGLLIQHQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O4/c1-16-9(13)6-2-5(4-11)7(10)3-8(6)12(14)15/h2-3H,1H3.
What are the key properties of methyl 4-bromo-5-cyano-2-nitrobenzoate?
methyl 4-bromo-5-cyano-2-nitrobenzoate has a molecular weight of 285.05 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-cyano-2-nitrobenzoate is sourced from PubChem (CID 131568230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).