4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol

C9H10N6O2 — CID 135513621

IUPAC4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/n2nnnc2N)ccc1O
InChIInChI=1S/C9H10N6O2/c1-17-8-4-6(2-3-7(8)16)5-11-15-9(10)12-13-14-15/h2-5,16H,1H3,(H2,10,12,14)/b11-5+
InChIKeyZKCZMQUNGUECKE-VZUCSPMQSA-N
MW234.22 g/mol
LogP-0.15
Rot. Bonds3

About 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol

4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol (PubChem CID 135513621) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol
PubChem CID135513621
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/n2nnnc2N)ccc1O
InChIInChI=1S/C9H10N6O2/c1-17-8-4-6(2-3-7(8)16)5-11-15-9(10)12-13-14-15/h2-5,16H,1H3,(H2,10,12,14)/b11-5+
InChIKeyZKCZMQUNGUECKE-VZUCSPMQSA-N
XLogP-0.15
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol (CID 135513621) is 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol is COc1cc(/C=N/n2nnnc2N)ccc1O.
What is the InChIKey of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol?
The InChIKey is ZKCZMQUNGUECKE-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10N6O2/c1-17-8-4-6(2-3-7(8)16)5-11-15-9(10)12-13-14-15/h2-5,16H,1H3,(H2,10,12,14)/b11-5+.
What are the key properties of 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol?
4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol has a molecular weight of 234.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenol is sourced from PubChem (CID 135513621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).