5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine

C16H14N4O3 — CID 5315098

IUPAC5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
SMILESNc1ccccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H14N4O3/c17-12-4-2-1-3-11(12)15-19-20-16(23-15)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8,17H2,(H,18,20)
InChIKeySXTXQVMUQRQUDL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.83
Rot. Bonds3

About 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine

5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 5315098) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
PubChem CID5315098
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
SMILESNc1ccccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H14N4O3/c17-12-4-2-1-3-11(12)15-19-20-16(23-15)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8,17H2,(H,18,20)
InChIKeySXTXQVMUQRQUDL-UHFFFAOYSA-N
XLogP2.83
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
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 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine (CID 5315098) is 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine is Nc1ccccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is SXTXQVMUQRQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-12-4-2-1-3-11(12)15-19-20-16(23-15)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8,17H2,(H,18,20).
What are the key properties of 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine?
5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 310.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 5315098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).