1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile

C15H11ClN4O2 — CID 91649914

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H11ClN4O2/c1-9-19-13(4-17)14(5-18)20(9)6-10-2-12(16)3-11-7-21-8-22-15(10)11/h2-3H,6-8H2,1H3
InChIKeyBGPFMYLFMOUBGA-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.50
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile (PubChem CID 91649914) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile
PubChem CID91649914
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H11ClN4O2/c1-9-19-13(4-17)14(5-18)20(9)6-10-2-12(16)3-11-7-21-8-22-15(10)11/h2-3H,6-8H2,1H3
InChIKeyBGPFMYLFMOUBGA-UHFFFAOYSA-N
XLogP2.50
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile (CID 91649914) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile is Cc1nc(C#N)c(C#N)n1Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile?
The InChIKey is BGPFMYLFMOUBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-19-13(4-17)14(5-18)20(9)6-10-2-12(16)3-11-7-21-8-22-15(10)11/h2-3H,6-8H2,1H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile has a molecular weight of 314.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 91649914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).