3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid

C12H12N4O4 — CID 66042808

IUPAC3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1cccc2c1OCCO2
InChIInChI=1S/C12H12N4O4/c17-10(18)4-5-16-12(13-14-15-16)8-2-1-3-9-11(8)20-7-6-19-9/h1-3H,4-7H2,(H,17,18)
InChIKeyVJARMVVQRWVVNA-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.59
Rot. Bonds4

About 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid

3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid (PubChem CID 66042808) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid
PubChem CID66042808
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1cccc2c1OCCO2
InChIInChI=1S/C12H12N4O4/c17-10(18)4-5-16-12(13-14-15-16)8-2-1-3-9-11(8)20-7-6-19-9/h1-3H,4-7H2,(H,17,18)
InChIKeyVJARMVVQRWVVNA-UHFFFAOYSA-N
XLogP0.59
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid (CID 66042808) is 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1-c1cccc2c1OCCO2.
What is the InChIKey of 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is VJARMVVQRWVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-10(18)4-5-16-12(13-14-15-16)8-2-1-3-9-11(8)20-7-6-19-9/h1-3H,4-7H2,(H,17,18).
What are the key properties of 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid?
3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).