4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid

C13H14N4O3 — CID 66045573

IUPAC4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1ccc2c(c1)COC2
InChIInChI=1S/C13H14N4O3/c18-12(19)2-1-5-17-13(14-15-16-17)9-3-4-10-7-20-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2,(H,18,19)
InChIKeyDOAVBQIAUKBGJJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.24
Rot. Bonds5

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

4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid (PubChem CID 66045573) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid
PubChem CID66045573
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1ccc2c(c1)COC2
InChIInChI=1S/C13H14N4O3/c18-12(19)2-1-5-17-13(14-15-16-17)9-3-4-10-7-20-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2,(H,18,19)
InChIKeyDOAVBQIAUKBGJJ-UHFFFAOYSA-N
XLogP1.24
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid (CID 66045573) is 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1-c1ccc2c(c1)COC2.
What is the InChIKey of 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is DOAVBQIAUKBGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(19)2-1-5-17-13(14-15-16-17)9-3-4-10-7-20-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2,(H,18,19).
What are the key properties of 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid?
4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66045573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).