2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile

C15H10Cl2N2O2 — CID 57286386

IUPAC2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(Cl)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2O2/c1-10-8-13(19(20)21)6-7-14(10)15(17,9-18)11-2-4-12(16)5-3-11/h2-8H,1H3
InChIKeyQTSGVLSEIQGLSJ-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.56
Rot. Bonds3

About 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile

2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile (PubChem CID 57286386) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
PubChem CID57286386
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(Cl)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2O2/c1-10-8-13(19(20)21)6-7-14(10)15(17,9-18)11-2-4-12(16)5-3-11/h2-8H,1H3
InChIKeyQTSGVLSEIQGLSJ-UHFFFAOYSA-N
XLogP4.56
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-methyl-4-nitrophenyl)-2-(4-chlorophenyl)propanenitrile
CID 21288253
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
CID 70381437
CID 70381437
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile?
The IUPAC name of 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile (CID 57286386) is 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile is Cc1cc([N+](=O)[O-])ccc1C(Cl)(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile?
The InChIKey is QTSGVLSEIQGLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c1-10-8-13(19(20)21)6-7-14(10)15(17,9-18)11-2-4-12(16)5-3-11/h2-8H,1H3.
What are the key properties of 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile?
2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile has a molecular weight of 321.16 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile is sourced from PubChem (CID 57286386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).