2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile

C16H12Cl2N2O2 — CID 21288253

IUPAC2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1C(C)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O2/c1-10-7-13(20(21)22)8-14(18)15(10)16(2,9-19)11-3-5-12(17)6-4-11/h3-8H,1-2H3
InChIKeyYWMYFPDVAIACGN-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.04
Rot. Bonds3

About 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile

2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile (PubChem CID 21288253) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile
PubChem CID21288253
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1C(C)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O2/c1-10-7-13(20(21)22)8-14(18)15(10)16(2,9-19)11-3-5-12(17)6-4-11/h3-8H,1-2H3
InChIKeyYWMYFPDVAIACGN-UHFFFAOYSA-N
XLogP5.04
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
CID 57286386
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
CID 70381437
CID 70381437
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
CID 2324899
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile?
The IUPAC name of 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile (CID 21288253) is 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile.
What is the SMILES notation for 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile?
The canonical SMILES for 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile is Cc1cc([N+](=O)[O-])cc(Cl)c1C(C)(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile?
The InChIKey is YWMYFPDVAIACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c1-10-7-13(20(21)22)8-14(18)15(10)16(2,9-19)11-3-5-12(17)6-4-11/h3-8H,1-2H3.
What are the key properties of 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile?
2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile has a molecular weight of 335.19 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile is sourced from PubChem (CID 21288253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).