[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate

C9H7BrN4O2 — CID 91141792

IUPAC[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate
SMILESO=COC(c1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C9H7BrN4O2/c10-7-3-1-6(2-4-7)8(16-5-15)9-11-13-14-12-9/h1-5,8H,(H,11,12,13,14)
InChIKeySYEPXXJOAYJOAF-UHFFFAOYSA-N
MW283.09 g/mol
LogP1.22
Rot. Bonds4

About [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate

[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate (PubChem CID 91141792) has the molecular formula C9H7BrN4O2 and a molecular weight of 283.09 g/mol. Its IUPAC name is [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate.

Molecular Properties

Compound Name[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate
PubChem CID91141792
Molecular FormulaC9H7BrN4O2
Molecular Weight283.09 g/mol
Exact Mass281.98
IUPAC Name[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate
SMILESO=COC(c1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C9H7BrN4O2/c10-7-3-1-6(2-4-7)8(16-5-15)9-11-13-14-12-9/h1-5,8H,(H,11,12,13,14)
InChIKeySYEPXXJOAYJOAF-UHFFFAOYSA-N
XLogP1.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate?
The IUPAC name of [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate (CID 91141792) is [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate.
What is the SMILES notation for [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate?
The canonical SMILES for [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate is O=COC(c1ccc(Br)cc1)c1nn[nH]n1.
What is the InChIKey of [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate?
The InChIKey is SYEPXXJOAYJOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2/c10-7-3-1-6(2-4-7)8(16-5-15)9-11-13-14-12-9/h1-5,8H,(H,11,12,13,14).
What are the key properties of [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate?
[(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate has a molecular weight of 283.09 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-(2H-tetrazol-5-yl)methyl] formate is sourced from PubChem (CID 91141792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).