1-(2-chloroethyl)imidazole-4,5-dicarbonitrile

C7H5ClN4 — CID 112595041

IUPAC1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCl)c1C#N
InChIInChI=1S/C7H5ClN4/c8-1-2-12-5-11-6(3-9)7(12)4-10/h5H,1-2H2
InChIKeyVWQRBVGFDADVDC-UHFFFAOYSA-N
MW180.60 g/mol
LogP0.87
Rot. Bonds2

About 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile

1-(2-chloroethyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595041) has the molecular formula C7H5ClN4 and a molecular weight of 180.60 g/mol. Its IUPAC name is 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
PubChem CID112595041
Molecular FormulaC7H5ClN4
Molecular Weight180.60 g/mol
Exact Mass180.02
IUPAC Name1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCl)c1C#N
InChIInChI=1S/C7H5ClN4/c8-1-2-12-5-11-6(3-9)7(12)4-10/h5H,1-2H2
InChIKeyVWQRBVGFDADVDC-UHFFFAOYSA-N
XLogP0.87
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.60
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile (CID 112595041) is 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCCl)c1C#N.
What is the InChIKey of 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is VWQRBVGFDADVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4/c8-1-2-12-5-11-6(3-9)7(12)4-10/h5H,1-2H2.
What are the key properties of 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile?
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 180.60 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).