3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid

C12H14N4O2 — CID 82295200

IUPAC3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-n1nnc(CCC(=O)O)n1
InChIInChI=1S/C12H14N4O2/c1-8-4-3-5-9(2)12(8)16-14-10(13-15-16)6-7-11(17)18/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyVGWBJZHCZJNKKY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds4

About 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid

3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid (PubChem CID 82295200) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid
PubChem CID82295200
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid
SMILESCc1cccc(C)c1-n1nnc(CCC(=O)O)n1
InChIInChI=1S/C12H14N4O2/c1-8-4-3-5-9(2)12(8)16-14-10(13-15-16)6-7-11(17)18/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyVGWBJZHCZJNKKY-UHFFFAOYSA-N
XLogP1.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid (CID 82295200) is 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid is Cc1cccc(C)c1-n1nnc(CCC(=O)O)n1.
What is the InChIKey of 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid?
The InChIKey is VGWBJZHCZJNKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-4-3-5-9(2)12(8)16-14-10(13-15-16)6-7-11(17)18/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid?
3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 82295200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).