5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile

C16H16ClN3O — CID 13390740

IUPAC5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C#N)C(=O)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C16H16ClN3O/c1-16(2,10-18)15(21)14(20-8-7-19-11-20)9-12-3-5-13(17)6-4-12/h3-8,11,14H,9H2,1-2H3
InChIKeyBSDKTBNLCKMTHV-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.44
Rot. Bonds5

About 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile

5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile (PubChem CID 13390740) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile
PubChem CID13390740
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C#N)C(=O)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C16H16ClN3O/c1-16(2,10-18)15(21)14(20-8-7-19-11-20)9-12-3-5-13(17)6-4-12/h3-8,11,14H,9H2,1-2H3
InChIKeyBSDKTBNLCKMTHV-UHFFFAOYSA-N
XLogP3.44
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile?
The IUPAC name of 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile (CID 13390740) is 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile is CC(C)(C#N)C(=O)C(Cc1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile?
The InChIKey is BSDKTBNLCKMTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-16(2,10-18)15(21)14(20-8-7-19-11-20)9-12-3-5-13(17)6-4-12/h3-8,11,14H,9H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile?
5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile has a molecular weight of 301.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 13390740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).