4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole

C11H9N3O — CID 70367360

IUPAC4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole
SMILESC1=CNC(c2cccc3nonc23)=CC1
InChIInChI=1S/C11H9N3O/c1-2-7-12-9(5-1)8-4-3-6-10-11(8)14-15-13-10/h2-7,12H,1H2
InChIKeyUTRPMFCCOXPPCT-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.07
Rot. Bonds1

About 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole

4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole (PubChem CID 70367360) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole
PubChem CID70367360
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole
SMILESC1=CNC(c2cccc3nonc23)=CC1
InChIInChI=1S/C11H9N3O/c1-2-7-12-9(5-1)8-4-3-6-10-11(8)14-15-13-10/h2-7,12H,1H2
InChIKeyUTRPMFCCOXPPCT-UHFFFAOYSA-N
XLogP2.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole (CID 70367360) is 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole is C1=CNC(c2cccc3nonc23)=CC1.
What is the InChIKey of 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole?
The InChIKey is UTRPMFCCOXPPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-2-7-12-9(5-1)8-4-3-6-10-11(8)14-15-13-10/h2-7,12H,1H2.
What are the key properties of 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole?
4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole has a molecular weight of 199.21 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dihydropyridin-2-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 70367360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).