[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate

C11H12N4O2 — CID 143035064

IUPAC[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(N2C=NNN2)c1)C1CC1
InChIInChI=1S/C11H12N4O2/c16-11(8-4-5-8)17-10-3-1-2-9(6-10)15-7-12-13-14-15/h1-3,6-8,13-14H,4-5H2
InChIKeyOETIQLNVAGKYCK-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.77
Rot. Bonds3

About [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate

[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate (PubChem CID 143035064) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate
PubChem CID143035064
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(N2C=NNN2)c1)C1CC1
InChIInChI=1S/C11H12N4O2/c16-11(8-4-5-8)17-10-3-1-2-9(6-10)15-7-12-13-14-15/h1-3,6-8,13-14H,4-5H2
InChIKeyOETIQLNVAGKYCK-UHFFFAOYSA-N
XLogP0.77
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate (CID 143035064) is [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate is O=C(Oc1cccc(N2C=NNN2)c1)C1CC1.
What is the InChIKey of [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate?
The InChIKey is OETIQLNVAGKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-11(8-4-5-8)17-10-3-1-2-9(6-10)15-7-12-13-14-15/h1-3,6-8,13-14H,4-5H2.
What are the key properties of [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate?
[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 143035064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).