1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile

C14H9ClN4O — CID 115944787

IUPAC1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile
SMILESCC(C(=O)c1cccc(Cl)c1)n1cnc(C#N)c1C#N
InChIInChI=1S/C14H9ClN4O/c1-9(14(20)10-3-2-4-11(15)5-10)19-8-18-12(6-16)13(19)7-17/h2-5,8-9H,1H3
InChIKeyZUAMONJXFOKACB-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.72
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile

1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile (PubChem CID 115944787) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile
PubChem CID115944787
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile
SMILESCC(C(=O)c1cccc(Cl)c1)n1cnc(C#N)c1C#N
InChIInChI=1S/C14H9ClN4O/c1-9(14(20)10-3-2-4-11(15)5-10)19-8-18-12(6-16)13(19)7-17/h2-5,8-9H,1H3
InChIKeyZUAMONJXFOKACB-UHFFFAOYSA-N
XLogP2.72
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-2-(4,5-dimethylimidazol-1-yl)propan-1-one
CID 62349880
(2R)-2-(4,5-dicyanoimidazol-1-yl)propanoic acid
CID 107427784
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738
1-[2-amino-1-(4-chlorophenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944623
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
6-chloro-3-(1-oxo-1-phenylpropan-2-yl)quinazolin-4-one
CID 51056181
N-(1-benzyl-5-cyanoimidazol-4-yl)-3-chlorobenzamide
CID 11724600
3-chloro-N-[1-[(3-chlorophenyl)methyl]-5-cyanoimidazol-4-yl]benzamide
CID 139986469
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621505
2-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 54980584

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile (CID 115944787) is 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile is CC(C(=O)c1cccc(Cl)c1)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile?
The InChIKey is ZUAMONJXFOKACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c1-9(14(20)10-3-2-4-11(15)5-10)19-8-18-12(6-16)13(19)7-17/h2-5,8-9H,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile?
1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-1-oxopropan-2-yl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).