methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate

C11H10BrN5O3 — CID 146090585

IUPACmethyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)NCc2nn[nH]n2)c1
InChIInChI=1S/C11H10BrN5O3/c1-20-11(19)7-2-6(3-8(12)4-7)10(18)13-5-9-14-16-17-15-9/h2-4H,5H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeySYRJEWNVFRUNOG-UHFFFAOYSA-N
MW340.14 g/mol
LogP0.68
Rot. Bonds4

About methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate

methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate (PubChem CID 146090585) has the molecular formula C11H10BrN5O3 and a molecular weight of 340.14 g/mol. Its IUPAC name is methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate
PubChem CID146090585
Molecular FormulaC11H10BrN5O3
Molecular Weight340.14 g/mol
Exact Mass339.00
IUPAC Namemethyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(=O)NCc2nn[nH]n2)c1
InChIInChI=1S/C11H10BrN5O3/c1-20-11(19)7-2-6(3-8(12)4-7)10(18)13-5-9-14-16-17-15-9/h2-4H,5H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeySYRJEWNVFRUNOG-UHFFFAOYSA-N
XLogP0.68
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate (CID 146090585) is methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate is COC(=O)c1cc(Br)cc(C(=O)NCc2nn[nH]n2)c1.
What is the InChIKey of methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate?
The InChIKey is SYRJEWNVFRUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3/c1-20-11(19)7-2-6(3-8(12)4-7)10(18)13-5-9-14-16-17-15-9/h2-4H,5H2,1H3,(H,13,18)(H,14,15,16,17).
What are the key properties of methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate?
methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate has a molecular weight of 340.14 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(2H-tetrazol-5-ylmethylcarbamoyl)benzoate is sourced from PubChem (CID 146090585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).