ethyl 3-(5-chlorotetrazol-1-yl)propanoate

C6H9ClN4O2 — CID 13192881

IUPACethyl 3-(5-chlorotetrazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nnnc1Cl
InChIInChI=1S/C6H9ClN4O2/c1-2-13-5(12)3-4-11-6(7)8-9-10-11/h2-4H2,1H3
InChIKeyIXMMGWKKRFHMHH-UHFFFAOYSA-N
MW204.62 g/mol
LogP0.28
Rot. Bonds4

About ethyl 3-(5-chlorotetrazol-1-yl)propanoate

ethyl 3-(5-chlorotetrazol-1-yl)propanoate (PubChem CID 13192881) has the molecular formula C6H9ClN4O2 and a molecular weight of 204.62 g/mol. Its IUPAC name is ethyl 3-(5-chlorotetrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-chlorotetrazol-1-yl)propanoate
PubChem CID13192881
Molecular FormulaC6H9ClN4O2
Molecular Weight204.62 g/mol
Exact Mass204.04
IUPAC Nameethyl 3-(5-chlorotetrazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nnnc1Cl
InChIInChI=1S/C6H9ClN4O2/c1-2-13-5(12)3-4-11-6(7)8-9-10-11/h2-4H2,1H3
InChIKeyIXMMGWKKRFHMHH-UHFFFAOYSA-N
XLogP0.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chlorotetrazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-chlorotetrazol-1-yl)propanoate (CID 13192881) is ethyl 3-(5-chlorotetrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-chlorotetrazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-chlorotetrazol-1-yl)propanoate is CCOC(=O)CCn1nnnc1Cl.
What is the InChIKey of ethyl 3-(5-chlorotetrazol-1-yl)propanoate?
The InChIKey is IXMMGWKKRFHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O2/c1-2-13-5(12)3-4-11-6(7)8-9-10-11/h2-4H2,1H3.
What are the key properties of ethyl 3-(5-chlorotetrazol-1-yl)propanoate?
ethyl 3-(5-chlorotetrazol-1-yl)propanoate has a molecular weight of 204.62 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chlorotetrazol-1-yl)propanoate is sourced from PubChem (CID 13192881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).