2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid

C12H14N4O2 — CID 66040988

IUPAC2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid
SMILESCc1cccc(-c2nnnn2C(C)C(=O)O)c1C
InChIInChI=1S/C12H14N4O2/c1-7-5-4-6-10(8(7)2)11-13-14-15-16(11)9(3)12(17)18/h4-6,9H,1-3H3,(H,17,18)
InChIKeyGQVGKSZGTINSDA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.60
Rot. Bonds3

About 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid

2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid (PubChem CID 66040988) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid
PubChem CID66040988
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid
SMILESCc1cccc(-c2nnnn2C(C)C(=O)O)c1C
InChIInChI=1S/C12H14N4O2/c1-7-5-4-6-10(8(7)2)11-13-14-15-16(11)9(3)12(17)18/h4-6,9H,1-3H3,(H,17,18)
InChIKeyGQVGKSZGTINSDA-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66046972
2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 81262161
2-[5-(3,6-dimethylpyridazin-4-yl)tetrazol-1-yl]propanoic acid
CID 104673065
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
CID 66043588
2-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 66041787
2-[5-(2-benzothiophen-1-yl)tetrazol-1-yl]propanoic acid
CID 67906464
2-[5-(4-ethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041380
2-[5-(2-methyl-1,3-thiazol-4-yl)tetrazol-1-yl]propanoic acid
CID 66043180
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042578
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 54345783
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 81262400

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid (CID 66040988) is 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid is Cc1cccc(-c2nnnn2C(C)C(=O)O)c1C.
What is the InChIKey of 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is GQVGKSZGTINSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-5-4-6-10(8(7)2)11-13-14-15-16(11)9(3)12(17)18/h4-6,9H,1-3H3,(H,17,18).
What are the key properties of 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid?
2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).