6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

C9H9N5O2 — CID 16766619

IUPAC6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1-n1cnnn1)OCCO2
InChIInChI=1S/C9H9N5O2/c10-6-3-8-9(16-2-1-15-8)4-7(6)14-5-11-12-13-14/h3-5H,1-2,10H2
InChIKeyNEXVMZMENRATJO-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.02
Rot. Bonds1

About 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 16766619) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID16766619
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1-n1cnnn1)OCCO2
InChIInChI=1S/C9H9N5O2/c10-6-3-8-9(16-2-1-15-8)4-7(6)14-5-11-12-13-14/h3-5H,1-2,10H2
InChIKeyNEXVMZMENRATJO-UHFFFAOYSA-N
XLogP0.02
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 16766619) is 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1-n1cnnn1)OCCO2.
What is the InChIKey of 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is NEXVMZMENRATJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c10-6-3-8-9(16-2-1-15-8)4-7(6)14-5-11-12-13-14/h3-5H,1-2,10H2.
What are the key properties of 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 219.20 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tetrazol-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 16766619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).