4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid

C14H16N4O2 — CID 81071658

IUPAC4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21
InChIInChI=1S/C14H16N4O2/c1-9(6-13(19)20)8-18-14(15-16-17-18)12-7-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyPOPVOMLOLHVFAQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.47
Rot. Bonds5

About 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid

4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81071658) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81071658
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21
InChIInChI=1S/C14H16N4O2/c1-9(6-13(19)20)8-18-14(15-16-17-18)12-7-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,19,20)
InChIKeyPOPVOMLOLHVFAQ-UHFFFAOYSA-N
XLogP1.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 81071658) is 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21.
What is the InChIKey of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is POPVOMLOLHVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9(6-13(19)20)8-18-14(15-16-17-18)12-7-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 272.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81071658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).