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

C10H11N9O2 — CID 88996024

IUPAC2,3-bis(2H-tetrazol-5-ylmethoxy)aniline
SMILESNc1cccc(OCc2nn[nH]n2)c1OCc1nn[nH]n1
InChIInChI=1S/C10H11N9O2/c11-6-2-1-3-7(20-4-8-12-16-17-13-8)10(6)21-5-9-14-18-19-15-9/h1-3H,4-5,11H2,(H,12,13,16,17)(H,14,15,18,19)
InChIKeyISFWQGYINGGXSJ-UHFFFAOYSA-N
MW289.26 g/mol
LogP-0.55
Rot. Bonds6

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

2,3-bis(2H-tetrazol-5-ylmethoxy)aniline (PubChem CID 88996024) has the molecular formula C10H11N9O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline.

Molecular Properties

Compound Name2,3-bis(2H-tetrazol-5-ylmethoxy)aniline
PubChem CID88996024
Molecular FormulaC10H11N9O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,3-bis(2H-tetrazol-5-ylmethoxy)aniline
SMILESNc1cccc(OCc2nn[nH]n2)c1OCc1nn[nH]n1
InChIInChI=1S/C10H11N9O2/c11-6-2-1-3-7(20-4-8-12-16-17-13-8)10(6)21-5-9-14-18-19-15-9/h1-3H,4-5,11H2,(H,12,13,16,17)(H,14,15,18,19)
InChIKeyISFWQGYINGGXSJ-UHFFFAOYSA-N
XLogP-0.55
TPSA153.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline?
The IUPAC name of 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline (CID 88996024) is 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline.
What is the SMILES notation for 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline?
The canonical SMILES for 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline is Nc1cccc(OCc2nn[nH]n2)c1OCc1nn[nH]n1.
What is the InChIKey of 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline?
The InChIKey is ISFWQGYINGGXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N9O2/c11-6-2-1-3-7(20-4-8-12-16-17-13-8)10(6)21-5-9-14-18-19-15-9/h1-3H,4-5,11H2,(H,12,13,16,17)(H,14,15,18,19).
What are the key properties of 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline?
2,3-bis(2H-tetrazol-5-ylmethoxy)aniline has a molecular weight of 289.26 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2H-tetrazol-5-ylmethoxy)aniline is sourced from PubChem (CID 88996024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).