3-(2H-tetrazol-5-ylmethoxy)aniline

C8H9N5O — CID 61369317

IUPAC3-(2H-tetrazol-5-ylmethoxy)aniline
SMILESNc1cccc(OCc2nn[nH]n2)c1
InChIInChI=1S/C8H9N5O/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
InChIKeyXWHHFEQCNHNGJM-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.36
Rot. Bonds3

About 3-(2H-tetrazol-5-ylmethoxy)aniline

3-(2H-tetrazol-5-ylmethoxy)aniline (PubChem CID 61369317) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-ylmethoxy)aniline.

Molecular Properties

Compound Name3-(2H-tetrazol-5-ylmethoxy)aniline
PubChem CID61369317
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name3-(2H-tetrazol-5-ylmethoxy)aniline
SMILESNc1cccc(OCc2nn[nH]n2)c1
InChIInChI=1S/C8H9N5O/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
InChIKeyXWHHFEQCNHNGJM-UHFFFAOYSA-N
XLogP0.36
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-ylmethoxy)aniline?
The IUPAC name of 3-(2H-tetrazol-5-ylmethoxy)aniline (CID 61369317) is 3-(2H-tetrazol-5-ylmethoxy)aniline.
What is the SMILES notation for 3-(2H-tetrazol-5-ylmethoxy)aniline?
The canonical SMILES for 3-(2H-tetrazol-5-ylmethoxy)aniline is Nc1cccc(OCc2nn[nH]n2)c1.
What is the InChIKey of 3-(2H-tetrazol-5-ylmethoxy)aniline?
The InChIKey is XWHHFEQCNHNGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13).
What are the key properties of 3-(2H-tetrazol-5-ylmethoxy)aniline?
3-(2H-tetrazol-5-ylmethoxy)aniline has a molecular weight of 191.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-ylmethoxy)aniline is sourced from PubChem (CID 61369317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).