(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile

C17H14Cl2N2O2 — CID 92951203

IUPAC(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCC(C)c1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3/t15-/m1/s1
InChIKeyPYFKNLQRSXRKNV-OAHLLOKOSA-N
MW349.22 g/mol
LogP5.68
Rot. Bonds4

About (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile

(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile (PubChem CID 92951203) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
PubChem CID92951203
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCC(C)c1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3/t15-/m1/s1
InChIKeyPYFKNLQRSXRKNV-OAHLLOKOSA-N
XLogP5.68
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.68
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

(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 736102
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 153315431
2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
CID 13265134
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483217
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483102
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483189
3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile (CID 92951203) is (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile is CC(C)c1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile?
The InChIKey is PYFKNLQRSXRKNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile?
(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile has a molecular weight of 349.22 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 92951203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).