1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C16H13ClN2O3 — CID 75523006

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2cc(Cl)cc3c2OCOC3)c(=O)c1C#N
InChIInChI=1S/C16H13ClN2O3/c1-10-2-3-19(16(20)14(10)6-18)7-11-4-13(17)5-12-8-21-9-22-15(11)12/h2-5H,7-9H2,1H3
InChIKeyYWSOKNUNUWTRNC-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.60
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 75523006) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID75523006
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2cc(Cl)cc3c2OCOC3)c(=O)c1C#N
InChIInChI=1S/C16H13ClN2O3/c1-10-2-3-19(16(20)14(10)6-18)7-11-4-13(17)5-12-8-21-9-22-15(11)12/h2-5H,7-9H2,1H3
InChIKeyYWSOKNUNUWTRNC-UHFFFAOYSA-N
XLogP2.60
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 75523006) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is Cc1ccn(Cc2cc(Cl)cc3c2OCOC3)c(=O)c1C#N.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YWSOKNUNUWTRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-10-2-3-19(16(20)14(10)6-18)7-11-4-13(17)5-12-8-21-9-22-15(11)12/h2-5H,7-9H2,1H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 316.74 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 75523006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).