2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline

C13H15N5O — CID 80719449

IUPAC2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1C1CC2CCC1O2
InChIInChI=1S/C13H15N5O/c14-10-4-2-1-3-9(10)13-15-16-17-18(13)11-7-8-5-6-12(11)19-8/h1-4,8,11-12H,5-7,14H2
InChIKeyWJXUEYHPYHKFCJ-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.41
Rot. Bonds2

About 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline

2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline (PubChem CID 80719449) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
PubChem CID80719449
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1C1CC2CCC1O2
InChIInChI=1S/C13H15N5O/c14-10-4-2-1-3-9(10)13-15-16-17-18(13)11-7-8-5-6-12(11)19-8/h1-4,8,11-12H,5-7,14H2
InChIKeyWJXUEYHPYHKFCJ-UHFFFAOYSA-N
XLogP1.41
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.41
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 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline (CID 80719449) is 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1C1CC2CCC1O2.
What is the InChIKey of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is WJXUEYHPYHKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-10-4-2-1-3-9(10)13-15-16-17-18(13)11-7-8-5-6-12(11)19-8/h1-4,8,11-12H,5-7,14H2.
What are the key properties of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline?
2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 257.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 80719449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).