ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate

C9H9BrN4O3 — CID 79317853

IUPACethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(Br)o1
InChIInChI=1S/C9H9BrN4O3/c1-2-16-9(15)8-11-12-13-14(8)5-6-3-4-7(10)17-6/h3-4H,2,5H2,1H3
InChIKeyKEEDHVYRVUAHMU-UHFFFAOYSA-N
MW301.10 g/mol
LogP1.25
Rot. Bonds4

About ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate

ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79317853) has the molecular formula C9H9BrN4O3 and a molecular weight of 301.10 g/mol. Its IUPAC name is ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
PubChem CID79317853
Molecular FormulaC9H9BrN4O3
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Nameethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(Br)o1
InChIInChI=1S/C9H9BrN4O3/c1-2-16-9(15)8-11-12-13-14(8)5-6-3-4-7(10)17-6/h3-4H,2,5H2,1H3
InChIKeyKEEDHVYRVUAHMU-UHFFFAOYSA-N
XLogP1.25
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79317940
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate (CID 79317853) is ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ccc(Br)o1.
What is the InChIKey of ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is KEEDHVYRVUAHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3/c1-2-16-9(15)8-11-12-13-14(8)5-6-3-4-7(10)17-6/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 301.10 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).