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

C13H14N4O3 — CID 66043197

IUPAC2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1ccc2c(c1)CCO2
InChIInChI=1S/C13H14N4O3/c1-13(2,12(18)19)17-11(14-15-16-17)9-3-4-10-8(7-9)5-6-20-10/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyNCJOBYDPZFJDOX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.09
Rot. Bonds3

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

2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66043197) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66043197
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1ccc2c(c1)CCO2
InChIInChI=1S/C13H14N4O3/c1-13(2,12(18)19)17-11(14-15-16-17)9-3-4-10-8(7-9)5-6-20-10/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyNCJOBYDPZFJDOX-UHFFFAOYSA-N
XLogP1.09
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66043197) is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1nnnc1-c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is NCJOBYDPZFJDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2,12(18)19)17-11(14-15-16-17)9-3-4-10-8(7-9)5-6-20-10/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid?
2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66043197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).