1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile

C16H17NO4 — CID 15480788

IUPAC1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC(=O)CC2)c2c1OCCO2
InChIInChI=1S/C16H17NO4/c1-19-13-3-2-12(14-15(13)21-9-8-20-14)16(10-17)6-4-11(18)5-7-16/h2-3H,4-9H2,1H3
InChIKeyLWHMOAGHWBCDOG-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.37
Rot. Bonds2

About 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile

1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile (PubChem CID 15480788) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile
PubChem CID15480788
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC(=O)CC2)c2c1OCCO2
InChIInChI=1S/C16H17NO4/c1-19-13-3-2-12(14-15(13)21-9-8-20-14)16(10-17)6-4-11(18)5-7-16/h2-3H,4-9H2,1H3
InChIKeyLWHMOAGHWBCDOG-UHFFFAOYSA-N
XLogP2.37
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile (CID 15480788) is 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile is COc1ccc(C2(C#N)CCC(=O)CC2)c2c1OCCO2.
What is the InChIKey of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile?
The InChIKey is LWHMOAGHWBCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-13-3-2-12(14-15(13)21-9-8-20-14)16(10-17)6-4-11(18)5-7-16/h2-3H,4-9H2,1H3.
What are the key properties of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile?
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile has a molecular weight of 287.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 15480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).