2-(4,5-dichloroimidazol-1-yl)acetonitrile

C5H3Cl2N3 — CID 2778474

IUPAC2-(4,5-dichloroimidazol-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c1Cl
InChIInChI=1S/C5H3Cl2N3/c6-4-5(7)10(2-1-8)3-9-4/h3H,2H2
InChIKeyFZUIQPFFPQTJHU-UHFFFAOYSA-N
MW176.01 g/mol
LogP1.71
Rot. Bonds1

About 2-(4,5-dichloroimidazol-1-yl)acetonitrile

2-(4,5-dichloroimidazol-1-yl)acetonitrile (PubChem CID 2778474) has the molecular formula C5H3Cl2N3 and a molecular weight of 176.01 g/mol. Its IUPAC name is 2-(4,5-dichloroimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dichloroimidazol-1-yl)acetonitrile
PubChem CID2778474
Molecular FormulaC5H3Cl2N3
Molecular Weight176.01 g/mol
Exact Mass174.97
IUPAC Name2-(4,5-dichloroimidazol-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c1Cl
InChIInChI=1S/C5H3Cl2N3/c6-4-5(7)10(2-1-8)3-9-4/h3H,2H2
InChIKeyFZUIQPFFPQTJHU-UHFFFAOYSA-N
XLogP1.71
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.01
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloroimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(4,5-dichloroimidazol-1-yl)acetonitrile (CID 2778474) is 2-(4,5-dichloroimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4,5-dichloroimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4,5-dichloroimidazol-1-yl)acetonitrile is N#CCn1cnc(Cl)c1Cl.
What is the InChIKey of 2-(4,5-dichloroimidazol-1-yl)acetonitrile?
The InChIKey is FZUIQPFFPQTJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2N3/c6-4-5(7)10(2-1-8)3-9-4/h3H,2H2.
What are the key properties of 2-(4,5-dichloroimidazol-1-yl)acetonitrile?
2-(4,5-dichloroimidazol-1-yl)acetonitrile has a molecular weight of 176.01 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloroimidazol-1-yl)acetonitrile is sourced from PubChem (CID 2778474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).