1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C14H12N4O3 — CID 81156125

IUPAC1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2coc3ccccc23)CCC1
InChIInChI=1S/C14H12N4O3/c19-13(20)14(6-3-7-14)18-12(15-16-17-18)10-8-21-11-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H,19,20)
InChIKeyRJFRAWAZIRFNAP-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.05
Rot. Bonds3

About 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81156125) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81156125
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2coc3ccccc23)CCC1
InChIInChI=1S/C14H12N4O3/c19-13(20)14(6-3-7-14)18-12(15-16-17-18)10-8-21-11-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H,19,20)
InChIKeyRJFRAWAZIRFNAP-UHFFFAOYSA-N
XLogP2.05
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81156125) is 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2-c2coc3ccccc23)CCC1.
What is the InChIKey of 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is RJFRAWAZIRFNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-13(20)14(6-3-7-14)18-12(15-16-17-18)10-8-21-11-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H,19,20).
What are the key properties of 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81156125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).