2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile

C17H17NO2 — CID 91005429

IUPAC2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile
SMILESN#Cc1ccccc1C1=CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C17H17NO2/c18-11-12-3-1-2-4-16(12)13-7-14-9-17(10-15(14)8-13)19-5-6-20-17/h1-4,7,14-15H,5-6,8-10H2
InChIKeyLRYXYWVFYDLDCP-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.11
Rot. Bonds1

About 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile

2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile (PubChem CID 91005429) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile.

Molecular Properties

Compound Name2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile
PubChem CID91005429
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile
SMILESN#Cc1ccccc1C1=CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C17H17NO2/c18-11-12-3-1-2-4-16(12)13-7-14-9-17(10-15(14)8-13)19-5-6-20-17/h1-4,7,14-15H,5-6,8-10H2
InChIKeyLRYXYWVFYDLDCP-UHFFFAOYSA-N
XLogP3.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile
CID 21187680
spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylmethanol
CID 15054252
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
8-[2,6-bis(2,6-dimethoxyphenyl)phenyl]-7,9-diphenyl-1,4-dioxa-8-phosphaspiro[4.5]decane
CID 175872413
9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966549
2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
CID 133498198
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine-3-carbonitrile
CID 119106412
2-morpholin-4-ylbenzonitrile
CID 2737012

Frequently Asked Questions

What is the IUPAC name of 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile?
The IUPAC name of 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile (CID 91005429) is 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile.
What is the SMILES notation for 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile?
The canonical SMILES for 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile is N#Cc1ccccc1C1=CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile?
The InChIKey is LRYXYWVFYDLDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c18-11-12-3-1-2-4-16(12)13-7-14-9-17(10-15(14)8-13)19-5-6-20-17/h1-4,7,14-15H,5-6,8-10H2.
What are the key properties of 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile?
2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylbenzonitrile is sourced from PubChem (CID 91005429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).