2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile

C14H13N3O2 — CID 116834773

IUPAC2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCc1cc2c(cc1C(C#N)c1nccn1C)OCO2
InChIInChI=1S/C14H13N3O2/c1-9-5-12-13(19-8-18-12)6-10(9)11(7-15)14-16-3-4-17(14)2/h3-6,11H,8H2,1-2H3
InChIKeyZCTJLADNDXTZRZ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.11
Rot. Bonds2

About 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile

2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile (PubChem CID 116834773) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
PubChem CID116834773
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCc1cc2c(cc1C(C#N)c1nccn1C)OCO2
InChIInChI=1S/C14H13N3O2/c1-9-5-12-13(19-8-18-12)6-10(9)11(7-15)14-16-3-4-17(14)2/h3-6,11H,8H2,1-2H3
InChIKeyZCTJLADNDXTZRZ-UHFFFAOYSA-N
XLogP2.11
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylimidazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)acetonitrile
CID 116834708
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833484
2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834679
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
2-(1-methylimidazol-2-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 116834670
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617
2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 116834691
2-(1-methylimidazol-2-yl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetonitrile
CID 116834712
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
(5-bromo-2-methylphenyl)-(1-methylimidazol-2-yl)methanamine
CID 65312123
(4-fluoro-2-methylphenyl)-(1-methylimidazol-2-yl)methanamine
CID 81278716

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile (CID 116834773) is 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile is Cc1cc2c(cc1C(C#N)c1nccn1C)OCO2.
What is the InChIKey of 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile?
The InChIKey is ZCTJLADNDXTZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-5-12-13(19-8-18-12)6-10(9)11(7-15)14-16-3-4-17(14)2/h3-6,11H,8H2,1-2H3.
What are the key properties of 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile?
2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile has a molecular weight of 255.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile is sourced from PubChem (CID 116834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).