2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile

C15H13N3O2 — CID 116833484

IUPAC2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile
SMILESCc1cc2c(cc1C(C#N)c1ncccn1)OCCO2
InChIInChI=1S/C15H13N3O2/c1-10-7-13-14(20-6-5-19-13)8-11(10)12(9-16)15-17-3-2-4-18-15/h2-4,7-8,12H,5-6H2,1H3
InChIKeyKVXPTKWJEWTRQV-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.21
Rot. Bonds2

About 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile

2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833484) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833484
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile
SMILESCc1cc2c(cc1C(C#N)c1ncccn1)OCCO2
InChIInChI=1S/C15H13N3O2/c1-10-7-13-14(20-6-5-19-13)8-11(10)12(9-16)15-17-3-2-4-18-15/h2-4,7-8,12H,5-6H2,1H3
InChIKeyKVXPTKWJEWTRQV-UHFFFAOYSA-N
XLogP2.21
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834773
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
CID 116909433
2,2-dimethyl-3-(methylamino)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
CID 116955736
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
CID 116830211
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
CID 116865137

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile (CID 116833484) is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile is Cc1cc2c(cc1C(C#N)c1ncccn1)OCCO2.
What is the InChIKey of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is KVXPTKWJEWTRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-7-13-14(20-6-5-19-13)8-11(10)12(9-16)15-17-3-2-4-18-15/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile?
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).