2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile

C16H15N3O2 — CID 712051

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H15N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyDCMQCOMQASORMW-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.08
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 712051) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID712051
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H15N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyDCMQCOMQASORMW-UHFFFAOYSA-N
XLogP3.08
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile (CID 712051) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is DCMQCOMQASORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 712051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).