2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

C18H13ClN4O — CID 46932863

IUPAC2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCc2oc(-c3cccc(Cl)c3)nc2C1
InChIInChI=1S/C18H13ClN4O/c19-14-5-1-3-12(9-14)18-22-15-11-23(8-6-16(15)24-18)17-13(10-20)4-2-7-21-17/h1-5,7,9H,6,8,11H2
InChIKeyZBUNDTGFHXEMBO-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.82
Rot. Bonds2

About 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile (PubChem CID 46932863) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
PubChem CID46932863
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCc2oc(-c3cccc(Cl)c3)nc2C1
InChIInChI=1S/C18H13ClN4O/c19-14-5-1-3-12(9-14)18-22-15-11-23(8-6-16(15)24-18)17-13(10-20)4-2-7-21-17/h1-5,7,9H,6,8,11H2
InChIKeyZBUNDTGFHXEMBO-UHFFFAOYSA-N
XLogP3.82
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile (CID 46932863) is 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCc2oc(-c3cccc(Cl)c3)nc2C1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
The InChIKey is ZBUNDTGFHXEMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-14-5-1-3-12(9-14)18-22-15-11-23(8-6-16(15)24-18)17-13(10-20)4-2-7-21-17/h1-5,7,9H,6,8,11H2.
What are the key properties of 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile?
2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile has a molecular weight of 336.78 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).