2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile

C15H10Br2Cl2N2 — CID 82776844

IUPAC2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
SMILESCC(C#N)(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H10Br2Cl2N2/c1-15(8-20,11-4-2-9(16)6-14(11)19)21-10-3-5-13(18)12(17)7-10/h2-7,21H,1H3
InChIKeyDOPPSZDBKBKFNK-UHFFFAOYSA-N
MW448.97 g/mol
LogP6.37
Rot. Bonds3

About 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile

2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile (PubChem CID 82776844) has the molecular formula C15H10Br2Cl2N2 and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
PubChem CID82776844
Molecular FormulaC15H10Br2Cl2N2
Molecular Weight448.97 g/mol
Exact Mass445.86
IUPAC Name2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
SMILESCC(C#N)(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H10Br2Cl2N2/c1-15(8-20,11-4-2-9(16)6-14(11)19)21-10-3-5-13(18)12(17)7-10/h2-7,21H,1H3
InChIKeyDOPPSZDBKBKFNK-UHFFFAOYSA-N
XLogP6.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile (CID 82776844) is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile is CC(C#N)(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?
The InChIKey is DOPPSZDBKBKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2Cl2N2/c1-15(8-20,11-4-2-9(16)6-14(11)19)21-10-3-5-13(18)12(17)7-10/h2-7,21H,1H3.
What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?
2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile has a molecular weight of 448.97 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile is sourced from PubChem (CID 82776844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).