1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile

C13H8Cl2N4 — CID 12947421

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cnc(C#N)c1C#N
InChIInChI=1S/C13H8Cl2N4/c1-8(9-2-3-10(14)11(15)4-9)19-7-18-12(5-16)13(19)6-17/h2-4,7-8H,1H3
InChIKeyUPEYWGJBRLRKGU-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.54
Rot. Bonds2

About 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile

1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile (PubChem CID 12947421) has the molecular formula C13H8Cl2N4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
PubChem CID12947421
Molecular FormulaC13H8Cl2N4
Molecular Weight291.14 g/mol
Exact Mass290.01
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cnc(C#N)c1C#N
InChIInChI=1S/C13H8Cl2N4/c1-8(9-2-3-10(14)11(15)4-9)19-7-18-12(5-16)13(19)6-17/h2-4,7-8H,1H3
InChIKeyUPEYWGJBRLRKGU-UHFFFAOYSA-N
XLogP3.54
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile (CID 12947421) is 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile is CC(c1ccc(Cl)c(Cl)c1)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is UPEYWGJBRLRKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4/c1-8(9-2-3-10(14)11(15)4-9)19-7-18-12(5-16)13(19)6-17/h2-4,7-8H,1H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile?
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 291.14 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 12947421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).