1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium

C9H11N4O+ — CID 90971304

IUPAC1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium
SMILESCOc1ccc(C[n+]2cnn[nH]2)cc1
InChIInChI=1S/C9H10N4O/c1-14-9-4-2-8(3-5-9)6-13-7-10-11-12-13/h2-5,7H,6H2,1H3/p+1
InChIKeyODJQFWLXWRQLSQ-UHFFFAOYSA-O
MW191.21 g/mol
LogP0.15
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium

1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium (PubChem CID 90971304) has the molecular formula C9H11N4O+ and a molecular weight of 191.21 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium
PubChem CID90971304
Molecular FormulaC9H11N4O+
Molecular Weight191.21 g/mol
Exact Mass191.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium
SMILESCOc1ccc(C[n+]2cnn[nH]2)cc1
InChIInChI=1S/C9H10N4O/c1-14-9-4-2-8(3-5-9)6-13-7-10-11-12-13/h2-5,7H,6H2,1H3/p+1
InChIKeyODJQFWLXWRQLSQ-UHFFFAOYSA-O
XLogP0.15
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium (CID 90971304) is 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium is COc1ccc(C[n+]2cnn[nH]2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium?
The InChIKey is ODJQFWLXWRQLSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O/c1-14-9-4-2-8(3-5-9)6-13-7-10-11-12-13/h2-5,7H,6H2,1H3/p+1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium?
1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium has a molecular weight of 191.21 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2H-tetrazol-1-ium is sourced from PubChem (CID 90971304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).