6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile

C11H9NO2 — CID 143445474

IUPAC6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile
SMILESN#CC1=CC=C=CC(C2COCO2)=C1
InChIInChI=1S/C11H9NO2/c12-6-9-3-1-2-4-10(5-9)11-7-13-8-14-11/h1,3-5,11H,7-8H2
InChIKeyQKQQEPVBZVKZRE-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.46
Rot. Bonds1

About 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile

6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile (PubChem CID 143445474) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile.

Molecular Properties

Compound Name6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile
PubChem CID143445474
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile
SMILESN#CC1=CC=C=CC(C2COCO2)=C1
InChIInChI=1S/C11H9NO2/c12-6-9-3-1-2-4-10(5-9)11-7-13-8-14-11/h1,3-5,11H,7-8H2
InChIKeyQKQQEPVBZVKZRE-UHFFFAOYSA-N
XLogP1.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The IUPAC name of 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile (CID 143445474) is 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile.
What is the SMILES notation for 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The canonical SMILES for 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile is N#CC1=CC=C=CC(C2COCO2)=C1.
What is the InChIKey of 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The InChIKey is QKQQEPVBZVKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c12-6-9-3-1-2-4-10(5-9)11-7-13-8-14-11/h1,3-5,11H,7-8H2.
What are the key properties of 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile?
6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile is sourced from PubChem (CID 143445474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).