6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile

C16H18N2O2 — CID 134348163

IUPAC6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile
SMILESCC1=CCC(C#N)(C#N)C2=CCC3(CC2C1)OCCO3
InChIInChI=1S/C16H18N2O2/c1-12-2-4-15(10-17,11-18)14-3-5-16(9-13(14)8-12)19-6-7-20-16/h2-3,13H,4-9H2,1H3
InChIKeyLYTBQRGJCUNRAJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.84
Rot. Bonds

About 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile

6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile (PubChem CID 134348163) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile.

Molecular Properties

Compound Name6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile
PubChem CID134348163
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile
SMILESCC1=CCC(C#N)(C#N)C2=CCC3(CC2C1)OCCO3
InChIInChI=1S/C16H18N2O2/c1-12-2-4-15(10-17,11-18)14-3-5-16(9-13(14)8-12)19-6-7-20-16/h2-3,13H,4-9H2,1H3
InChIKeyLYTBQRGJCUNRAJ-UHFFFAOYSA-N
XLogP2.84
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile?
The IUPAC name of 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile (CID 134348163) is 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile.
What is the SMILES notation for 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile?
The canonical SMILES for 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile is CC1=CCC(C#N)(C#N)C2=CCC3(CC2C1)OCCO3.
What is the InChIKey of 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile?
The InChIKey is LYTBQRGJCUNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-2-4-15(10-17,11-18)14-3-5-16(9-13(14)8-12)19-6-7-20-16/h2-3,13H,4-9H2,1H3.
What are the key properties of 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile?
6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile is sourced from PubChem (CID 134348163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).