3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile

C16H9Cl2N3 — CID 21180499

IUPAC3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(-c3ccc(Cl)c(Cl)c3)[nH]2)c1
InChIInChI=1S/C16H9Cl2N3/c17-13-5-4-12(7-14(13)18)16-20-9-15(21-16)11-3-1-2-10(6-11)8-19/h1-7,9H,(H,20,21)
InChIKeyNYKXXNDWEPRIOC-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.92
Rot. Bonds2

About 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile

3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile (PubChem CID 21180499) has the molecular formula C16H9Cl2N3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile
PubChem CID21180499
Molecular FormulaC16H9Cl2N3
Molecular Weight314.18 g/mol
Exact Mass313.02
IUPAC Name3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(-c3ccc(Cl)c(Cl)c3)[nH]2)c1
InChIInChI=1S/C16H9Cl2N3/c17-13-5-4-12(7-14(13)18)16-20-9-15(21-16)11-3-1-2-10(6-11)8-19/h1-7,9H,(H,20,21)
InChIKeyNYKXXNDWEPRIOC-UHFFFAOYSA-N
XLogP4.92
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile (CID 21180499) is 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile is N#Cc1cccc(-c2cnc(-c3ccc(Cl)c(Cl)c3)[nH]2)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile?
The InChIKey is NYKXXNDWEPRIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3/c17-13-5-4-12(7-14(13)18)16-20-9-15(21-16)11-3-1-2-10(6-11)8-19/h1-7,9H,(H,20,21).
What are the key properties of 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile?
3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile has a molecular weight of 314.18 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 21180499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).