4-(2H-tetrazol-5-yl)benzene-1,2-diol

C7H6N4O2 — CID 135648880

IUPAC4-(2H-tetrazol-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nn[nH]n2)cc1O
InChIInChI=1S/C7H6N4O2/c12-5-2-1-4(3-6(5)13)7-8-10-11-9-7/h1-3,12-13H,(H,8,9,10,11)
InChIKeyFBLZQXCQTHIPBP-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.28
Rot. Bonds1

About 4-(2H-tetrazol-5-yl)benzene-1,2-diol

4-(2H-tetrazol-5-yl)benzene-1,2-diol (PubChem CID 135648880) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2H-tetrazol-5-yl)benzene-1,2-diol
PubChem CID135648880
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name4-(2H-tetrazol-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nn[nH]n2)cc1O
InChIInChI=1S/C7H6N4O2/c12-5-2-1-4(3-6(5)13)7-8-10-11-9-7/h1-3,12-13H,(H,8,9,10,11)
InChIKeyFBLZQXCQTHIPBP-UHFFFAOYSA-N
XLogP0.28
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2H-tetrazol-5-yl)benzene-1,2-diol?
The IUPAC name of 4-(2H-tetrazol-5-yl)benzene-1,2-diol (CID 135648880) is 4-(2H-tetrazol-5-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2H-tetrazol-5-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2H-tetrazol-5-yl)benzene-1,2-diol is Oc1ccc(-c2nn[nH]n2)cc1O.
What is the InChIKey of 4-(2H-tetrazol-5-yl)benzene-1,2-diol?
The InChIKey is FBLZQXCQTHIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c12-5-2-1-4(3-6(5)13)7-8-10-11-9-7/h1-3,12-13H,(H,8,9,10,11).
What are the key properties of 4-(2H-tetrazol-5-yl)benzene-1,2-diol?
4-(2H-tetrazol-5-yl)benzene-1,2-diol has a molecular weight of 178.15 g/mol, XLogP of 0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-yl)benzene-1,2-diol is sourced from PubChem (CID 135648880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).