2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile

C7H4F2N4 — CID 138985010

IUPAC2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(C(F)F)nc(C#N)c1C#N
InChIInChI=1S/C7H4F2N4/c1-13-5(3-11)4(2-10)12-7(13)6(8)9/h6H,1H3
InChIKeyWSQAGHGVPQYBSB-UHFFFAOYSA-N
MW182.13 g/mol
LogP1.10
Rot. Bonds1

About 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile

2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 138985010) has the molecular formula C7H4F2N4 and a molecular weight of 182.13 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
PubChem CID138985010
Molecular FormulaC7H4F2N4
Molecular Weight182.13 g/mol
Exact Mass182.04
IUPAC Name2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(C(F)F)nc(C#N)c1C#N
InChIInChI=1S/C7H4F2N4/c1-13-5(3-11)4(2-10)12-7(13)6(8)9/h6H,1H3
InChIKeyWSQAGHGVPQYBSB-UHFFFAOYSA-N
XLogP1.10
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile (CID 138985010) is 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile is Cn1c(C(F)F)nc(C#N)c1C#N.
What is the InChIKey of 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is WSQAGHGVPQYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N4/c1-13-5(3-11)4(2-10)12-7(13)6(8)9/h6H,1H3.
What are the key properties of 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile?
2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 182.13 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 138985010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).