3-[(2-methyltetrazol-5-yl)methoxy]aniline

C9H11N5O — CID 107040832

IUPAC3-[(2-methyltetrazol-5-yl)methoxy]aniline
SMILESCn1nnc(COc2cccc(N)c2)n1
InChIInChI=1S/C9H11N5O/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3
InChIKeyNBXRGUBDIZJPET-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.37
Rot. Bonds3

About 3-[(2-methyltetrazol-5-yl)methoxy]aniline

3-[(2-methyltetrazol-5-yl)methoxy]aniline (PubChem CID 107040832) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-[(2-methyltetrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(2-methyltetrazol-5-yl)methoxy]aniline
PubChem CID107040832
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-[(2-methyltetrazol-5-yl)methoxy]aniline
SMILESCn1nnc(COc2cccc(N)c2)n1
InChIInChI=1S/C9H11N5O/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3
InChIKeyNBXRGUBDIZJPET-UHFFFAOYSA-N
XLogP0.37
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methyltetrazol-5-yl)methoxy]aniline?
The IUPAC name of 3-[(2-methyltetrazol-5-yl)methoxy]aniline (CID 107040832) is 3-[(2-methyltetrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 3-[(2-methyltetrazol-5-yl)methoxy]aniline?
The canonical SMILES for 3-[(2-methyltetrazol-5-yl)methoxy]aniline is Cn1nnc(COc2cccc(N)c2)n1.
What is the InChIKey of 3-[(2-methyltetrazol-5-yl)methoxy]aniline?
The InChIKey is NBXRGUBDIZJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-14-12-9(11-13-14)6-15-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3.
What are the key properties of 3-[(2-methyltetrazol-5-yl)methoxy]aniline?
3-[(2-methyltetrazol-5-yl)methoxy]aniline has a molecular weight of 205.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltetrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 107040832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).