3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile

C13H11NO5 — CID 142654741

IUPAC3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile
SMILESCOC1(OC)OC(=O)C=C(c2cccc(C#N)c2)O1
InChIInChI=1S/C13H11NO5/c1-16-13(17-2)18-11(7-12(15)19-13)10-5-3-4-9(6-10)8-14/h3-7H,1-2H3
InChIKeyQQWLGXSULGAUAV-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.38
Rot. Bonds3

About 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile

3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile (PubChem CID 142654741) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile
PubChem CID142654741
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile
SMILESCOC1(OC)OC(=O)C=C(c2cccc(C#N)c2)O1
InChIInChI=1S/C13H11NO5/c1-16-13(17-2)18-11(7-12(15)19-13)10-5-3-4-9(6-10)8-14/h3-7H,1-2H3
InChIKeyQQWLGXSULGAUAV-UHFFFAOYSA-N
XLogP1.38
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile?
The IUPAC name of 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile (CID 142654741) is 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile?
The canonical SMILES for 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile is COC1(OC)OC(=O)C=C(c2cccc(C#N)c2)O1.
What is the InChIKey of 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile?
The InChIKey is QQWLGXSULGAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-16-13(17-2)18-11(7-12(15)19-13)10-5-3-4-9(6-10)8-14/h3-7H,1-2H3.
What are the key properties of 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile?
3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile has a molecular weight of 261.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxy-6-oxo-1,3-dioxin-4-yl)benzonitrile is sourced from PubChem (CID 142654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).