ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate

C12H13BrN4O2 — CID 139661345

IUPACethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(CBr)c2)n1
InChIInChI=1S/C12H13BrN4O2/c1-2-19-11(18)8-17-15-12(14-16-17)10-5-3-4-9(6-10)7-13/h3-6H,2,7-8H2,1H3
InChIKeyQULVBHFPROVUKV-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate

ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate (PubChem CID 139661345) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
PubChem CID139661345
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Nameethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(CBr)c2)n1
InChIInChI=1S/C12H13BrN4O2/c1-2-19-11(18)8-17-15-12(14-16-17)10-5-3-4-9(6-10)7-13/h3-6H,2,7-8H2,1H3
InChIKeyQULVBHFPROVUKV-UHFFFAOYSA-N
XLogP1.80
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[5-(3-chlorophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490658
ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
CID 58042951
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate
CID 58318565
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634196
ethyl N-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490370
N-benzyl-2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-propan-2-ylacetamide
CID 7490632
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate (CID 139661345) is ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2cccc(CBr)c2)n1.
What is the InChIKey of ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate?
The InChIKey is QULVBHFPROVUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-2-19-11(18)8-17-15-12(14-16-17)10-5-3-4-9(6-10)7-13/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate?
ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate has a molecular weight of 325.17 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 139661345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).