2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile

C15H13N3O2 — CID 856303

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C15H13N3O2/c1-8-9(2)18-15(17)11(6-16)14(8)10-3-4-12-13(5-10)20-7-19-12/h3-5H,7H2,1-2H3,(H2,17,18)
InChIKeyRFGCCDBLHAMBJC-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.55
Rot. Bonds1

About 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile (PubChem CID 856303) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile
PubChem CID856303
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C15H13N3O2/c1-8-9(2)18-15(17)11(6-16)14(8)10-3-4-12-13(5-10)20-7-19-12/h3-5H,7H2,1-2H3,(H2,17,18)
InChIKeyRFGCCDBLHAMBJC-UHFFFAOYSA-N
XLogP2.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile (CID 856303) is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile is Cc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RFGCCDBLHAMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-8-9(2)18-15(17)11(6-16)14(8)10-3-4-12-13(5-10)20-7-19-12/h3-5H,7H2,1-2H3,(H2,17,18).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 856303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).