2,3-dihydro-1,4-benzodioxine-6-carbonitrile

C9H7NO2 — CID 2801439

IUPAC2,3-dihydro-1,4-benzodioxine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKeyJGSRMKGBXNXODT-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.33
Rot. Bonds

About 2,3-dihydro-1,4-benzodioxine-6-carbonitrile

2,3-dihydro-1,4-benzodioxine-6-carbonitrile (PubChem CID 2801439) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-6-carbonitrile.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-6-carbonitrile
PubChem CID2801439
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2,3-dihydro-1,4-benzodioxine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKeyJGSRMKGBXNXODT-UHFFFAOYSA-N
XLogP1.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile (CID 2801439) is 2,3-dihydro-1,4-benzodioxine-6-carbonitrile.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile is N#Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
The InChIKey is JGSRMKGBXNXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-6-carbonitrile?
2,3-dihydro-1,4-benzodioxine-6-carbonitrile has a molecular weight of 161.16 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-6-carbonitrile is sourced from PubChem (CID 2801439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).