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

C9H6BrNO2 — CID 117046660

IUPAC6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
SMILESN#CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C9H6BrNO2/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7H,5H2
InChIKeyFFGQNBAQFCNPDE-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.11
Rot. Bonds

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

6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile (PubChem CID 117046660) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
PubChem CID117046660
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
SMILESN#CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C9H6BrNO2/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7H,5H2
InChIKeyFFGQNBAQFCNPDE-UHFFFAOYSA-N
XLogP2.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile (CID 117046660) is 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile.
What is the SMILES notation for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The canonical SMILES for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile is N#CC1COc2ccc(Br)cc2O1.
What is the InChIKey of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The InChIKey is FFGQNBAQFCNPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7H,5H2.
What are the key properties of 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile has a molecular weight of 240.06 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile is sourced from PubChem (CID 117046660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).