3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile

C16H13Cl2N — CID 82140043

IUPAC3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile
SMILESCC(C#N)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13Cl2N/c1-16(11-19,13-5-3-2-4-6-13)10-12-7-8-14(17)15(18)9-12/h2-9H,10H2,1H3
InChIKeyYAPBRCPFYXHOQN-UHFFFAOYSA-N
MW290.19 g/mol
LogP5.02
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile

3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile (PubChem CID 82140043) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile
PubChem CID82140043
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile
SMILESCC(C#N)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13Cl2N/c1-16(11-19,13-5-3-2-4-6-13)10-12-7-8-14(17)15(18)9-12/h2-9H,10H2,1H3
InChIKeyYAPBRCPFYXHOQN-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile (CID 82140043) is 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile is CC(C#N)(Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile?
The InChIKey is YAPBRCPFYXHOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N/c1-16(11-19,13-5-3-2-4-6-13)10-12-7-8-14(17)15(18)9-12/h2-9H,10H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile?
3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile has a molecular weight of 290.19 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile is sourced from PubChem (CID 82140043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).