4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile

C17H15N3O2 — CID 135018568

IUPAC4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCC2(C3)OCCO2)cc1
InChIInChI=1S/C17H15N3O2/c18-10-12-1-3-13(4-2-12)16-19-11-14-9-17(21-7-8-22-17)6-5-15(14)20-16/h1-4,11H,5-9H2
InChIKeyVSHPNQSVAQDGLY-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.25
Rot. Bonds1

About 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile

4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile (PubChem CID 135018568) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile.

Molecular Properties

Compound Name4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile
PubChem CID135018568
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCC2(C3)OCCO2)cc1
InChIInChI=1S/C17H15N3O2/c18-10-12-1-3-13(4-2-12)16-19-11-14-9-17(21-7-8-22-17)6-5-15(14)20-16/h1-4,11H,5-9H2
InChIKeyVSHPNQSVAQDGLY-UHFFFAOYSA-N
XLogP2.25
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile?
The IUPAC name of 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile (CID 135018568) is 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile.
What is the SMILES notation for 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile?
The canonical SMILES for 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile is N#Cc1ccc(-c2ncc3c(n2)CCC2(C3)OCCO2)cc1.
What is the InChIKey of 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile?
The InChIKey is VSHPNQSVAQDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c18-10-12-1-3-13(4-2-12)16-19-11-14-9-17(21-7-8-22-17)6-5-15(14)20-16/h1-4,11H,5-9H2.
What are the key properties of 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile?
4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile is sourced from PubChem (CID 135018568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).