methyl 4-azido-3,5-dibromobenzoate

C8H5Br2N3O2 — CID 15005123

IUPACmethyl 4-azido-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C8H5Br2N3O2/c1-15-8(14)4-2-5(9)7(12-13-11)6(10)3-4/h2-3H,1H3
InChIKeyHKXOWIJLWFRBDY-UHFFFAOYSA-N
MW334.96 g/mol
LogP3.94
Rot. Bonds2

About methyl 4-azido-3,5-dibromobenzoate

methyl 4-azido-3,5-dibromobenzoate (PubChem CID 15005123) has the molecular formula C8H5Br2N3O2 and a molecular weight of 334.96 g/mol. Its IUPAC name is methyl 4-azido-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 4-azido-3,5-dibromobenzoate
PubChem CID15005123
Molecular FormulaC8H5Br2N3O2
Molecular Weight334.96 g/mol
Exact Mass332.87
IUPAC Namemethyl 4-azido-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C8H5Br2N3O2/c1-15-8(14)4-2-5(9)7(12-13-11)6(10)3-4/h2-3H,1H3
InChIKeyHKXOWIJLWFRBDY-UHFFFAOYSA-N
XLogP3.94
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.96
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
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CID 62706001
methyl 3,5-dibromo-4-isocyanobenzoate
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methyl 3-azido-5-formylbenzoate
CID 151860200
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
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CID 15818980
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
2-azido-1,3-dibromo-5-methylsulfonylbenzene
CID 150972756
methyl 3-azido-4-chlorobenzoate
CID 71512911
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
CID 107792746

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-3,5-dibromobenzoate?
The IUPAC name of methyl 4-azido-3,5-dibromobenzoate (CID 15005123) is methyl 4-azido-3,5-dibromobenzoate.
What is the SMILES notation for methyl 4-azido-3,5-dibromobenzoate?
The canonical SMILES for methyl 4-azido-3,5-dibromobenzoate is COC(=O)c1cc(Br)c(N=[N+]=[N-])c(Br)c1.
What is the InChIKey of methyl 4-azido-3,5-dibromobenzoate?
The InChIKey is HKXOWIJLWFRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3O2/c1-15-8(14)4-2-5(9)7(12-13-11)6(10)3-4/h2-3H,1H3.
What are the key properties of methyl 4-azido-3,5-dibromobenzoate?
methyl 4-azido-3,5-dibromobenzoate has a molecular weight of 334.96 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-3,5-dibromobenzoate is sourced from PubChem (CID 15005123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).