2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile

C15H9ClN4O3 — CID 171983323

IUPAC2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
SMILESCOc1nc(N)c(C#N)c(-c2cc3c(cc2Cl)OCO3)c1C#N
InChIInChI=1S/C15H9ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3H,6H2,1H3,(H2,19,20)
InChIKeySVSYAGXHZPTCBM-UHFFFAOYSA-N
MW328.72 g/mol
LogP2.46
Rot. Bonds2

About 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile

2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile (PubChem CID 171983323) has the molecular formula C15H9ClN4O3 and a molecular weight of 328.72 g/mol. Its IUPAC name is 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
PubChem CID171983323
Molecular FormulaC15H9ClN4O3
Molecular Weight328.72 g/mol
Exact Mass328.04
IUPAC Name2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
SMILESCOc1nc(N)c(C#N)c(-c2cc3c(cc2Cl)OCO3)c1C#N
InChIInChI=1S/C15H9ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3H,6H2,1H3,(H2,19,20)
InChIKeySVSYAGXHZPTCBM-UHFFFAOYSA-N
XLogP2.46
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile (CID 171983323) is 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile is COc1nc(N)c(C#N)c(-c2cc3c(cc2Cl)OCO3)c1C#N.
What is the InChIKey of 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile?
The InChIKey is SVSYAGXHZPTCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3H,6H2,1H3,(H2,19,20).
What are the key properties of 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile?
2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile has a molecular weight of 328.72 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile is sourced from PubChem (CID 171983323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).