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

C9H8N4O4 — CID 135648960

IUPAC2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C9H8N4O4/c14-6-2-1-5(3-7(6)15)9-10-12-13(11-9)4-8(16)17/h1-3,14-15H,4H2,(H,16,17)
InChIKeyOPINCROJMZXJCY-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.16
Rot. Bonds3

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

2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid (PubChem CID 135648960) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid
PubChem CID135648960
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C9H8N4O4/c14-6-2-1-5(3-7(6)15)9-10-12-13(11-9)4-8(16)17/h1-3,14-15H,4H2,(H,16,17)
InChIKeyOPINCROJMZXJCY-UHFFFAOYSA-N
XLogP-0.16
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.16
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 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid (CID 135648960) is 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid?
The InChIKey is OPINCROJMZXJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c14-6-2-1-5(3-7(6)15)9-10-12-13(11-9)4-8(16)17/h1-3,14-15H,4H2,(H,16,17).
What are the key properties of 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid?
2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid has a molecular weight of 236.19 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydroxyphenyl)tetrazol-2-yl]acetic acid is sourced from PubChem (CID 135648960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).