1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone

C8H8N2O2 — CID 142230569

IUPAC1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone
SMILESCC(=O)C1=CC2=NONC2C=C1
InChIInChI=1S/C8H8N2O2/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4,7,9H,1H3
InChIKeyVLQUEBWNVPSYLR-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.33
Rot. Bonds1

About 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone

1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone (PubChem CID 142230569) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone
PubChem CID142230569
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone
SMILESCC(=O)C1=CC2=NONC2C=C1
InChIInChI=1S/C8H8N2O2/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4,7,9H,1H3
InChIKeyVLQUEBWNVPSYLR-UHFFFAOYSA-N
XLogP0.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone?
The IUPAC name of 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone (CID 142230569) is 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone.
What is the SMILES notation for 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone?
The canonical SMILES for 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone is CC(=O)C1=CC2=NONC2C=C1.
What is the InChIKey of 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone?
The InChIKey is VLQUEBWNVPSYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4,7,9H,1H3.
What are the key properties of 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone?
1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone has a molecular weight of 164.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7a-dihydro-2,1,3-benzoxadiazol-5-yl)ethanone is sourced from PubChem (CID 142230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).