4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one

C11H12N4O2 — CID 137142836

IUPAC4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one
SMILESC=Cc1cccc(-n2nn[nH]c2=O)c1COC
InChIInChI=1S/C11H12N4O2/c1-3-8-5-4-6-10(9(8)7-17-2)15-11(16)12-13-14-15/h3-6H,1,7H2,2H3,(H,12,14,16)
InChIKeyIMLCBSGPNWARJH-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.75
Rot. Bonds4

About 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one

4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one (PubChem CID 137142836) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one
PubChem CID137142836
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one
SMILESC=Cc1cccc(-n2nn[nH]c2=O)c1COC
InChIInChI=1S/C11H12N4O2/c1-3-8-5-4-6-10(9(8)7-17-2)15-11(16)12-13-14-15/h3-6H,1,7H2,2H3,(H,12,14,16)
InChIKeyIMLCBSGPNWARJH-UHFFFAOYSA-N
XLogP0.75
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one (CID 137142836) is 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one is C=Cc1cccc(-n2nn[nH]c2=O)c1COC.
What is the InChIKey of 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one?
The InChIKey is IMLCBSGPNWARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-3-8-5-4-6-10(9(8)7-17-2)15-11(16)12-13-14-15/h3-6H,1,7H2,2H3,(H,12,14,16).
What are the key properties of 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one?
4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one has a molecular weight of 232.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethenyl-2-(methoxymethyl)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).