ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate

C13H16N4O2 — CID 66938341

IUPACethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyZWOBIYXDQPRXTP-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate

ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate (PubChem CID 66938341) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
PubChem CID66938341
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyZWOBIYXDQPRXTP-UHFFFAOYSA-N
XLogP1.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate (CID 66938341) is ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate is CCOC(=O)CCc1cc(C)ccc1-n1cnnn1.
What is the InChIKey of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The InChIKey is ZWOBIYXDQPRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate has a molecular weight of 260.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 66938341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).