4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid

C11H12N4O4 — CID 135656178

IUPAC4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1nnc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H12N4O4/c16-8-4-3-7(6-9(8)17)11-12-14-15(13-11)5-1-2-10(18)19/h3-4,6,16-17H,1-2,5H2,(H,18,19)
InChIKeyXYKIUMUHDTZIEY-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.62
Rot. Bonds5

About 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid

4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid (PubChem CID 135656178) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid
PubChem CID135656178
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1nnc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H12N4O4/c16-8-4-3-7(6-9(8)17)11-12-14-15(13-11)5-1-2-10(18)19/h3-4,6,16-17H,1-2,5H2,(H,18,19)
InChIKeyXYKIUMUHDTZIEY-UHFFFAOYSA-N
XLogP0.62
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid (CID 135656178) is 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid is O=C(O)CCCn1nnc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid?
The InChIKey is XYKIUMUHDTZIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-8-4-3-7(6-9(8)17)11-12-14-15(13-11)5-1-2-10(18)19/h3-4,6,16-17H,1-2,5H2,(H,18,19).
What are the key properties of 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid?
4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 135656178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).