methyl 3,5-dibromo-4-isocyanobenzoate

C9H5Br2NO2 — CID 139088496

IUPACmethyl 3,5-dibromo-4-isocyanobenzoate
SMILES[C-]#[N+]c1c(Br)cc(C(=O)OC)cc1Br
InChIInChI=1S/C9H5Br2NO2/c1-12-8-6(10)3-5(4-7(8)11)9(13)14-2/h3-4H,2H3
InChIKeyLWHRABIRFZIALT-UHFFFAOYSA-N
MW318.95 g/mol
LogP3.55
Rot. Bonds1

About methyl 3,5-dibromo-4-isocyanobenzoate

methyl 3,5-dibromo-4-isocyanobenzoate (PubChem CID 139088496) has the molecular formula C9H5Br2NO2 and a molecular weight of 318.95 g/mol. Its IUPAC name is methyl 3,5-dibromo-4-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-4-isocyanobenzoate
PubChem CID139088496
Molecular FormulaC9H5Br2NO2
Molecular Weight318.95 g/mol
Exact Mass316.87
IUPAC Namemethyl 3,5-dibromo-4-isocyanobenzoate
SMILES[C-]#[N+]c1c(Br)cc(C(=O)OC)cc1Br
InChIInChI=1S/C9H5Br2NO2/c1-12-8-6(10)3-5(4-7(8)11)9(13)14-2/h3-4H,2H3
InChIKeyLWHRABIRFZIALT-UHFFFAOYSA-N
XLogP3.55
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
CID 163834215
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 5-bromo-2-chloro-4-isocyanobenzoate
CID 153494588
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
CID 171023317
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-isocyanobenzoate
CID 2759890

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-4-isocyanobenzoate?
The IUPAC name of methyl 3,5-dibromo-4-isocyanobenzoate (CID 139088496) is methyl 3,5-dibromo-4-isocyanobenzoate.
What is the SMILES notation for methyl 3,5-dibromo-4-isocyanobenzoate?
The canonical SMILES for methyl 3,5-dibromo-4-isocyanobenzoate is [C-]#[N+]c1c(Br)cc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3,5-dibromo-4-isocyanobenzoate?
The InChIKey is LWHRABIRFZIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO2/c1-12-8-6(10)3-5(4-7(8)11)9(13)14-2/h3-4H,2H3.
What are the key properties of methyl 3,5-dibromo-4-isocyanobenzoate?
methyl 3,5-dibromo-4-isocyanobenzoate has a molecular weight of 318.95 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-4-isocyanobenzoate is sourced from PubChem (CID 139088496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).