4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile

C21H16Cl2N2 — CID 143520419

IUPAC4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
SMILESCC(Cc1cccnc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H16Cl2N2/c1-14(16-6-4-15(13-24)5-7-16)9-17-3-2-8-25-21(17)18-10-19(22)12-20(23)11-18/h2-8,10-12,14H,9H2,1H3
InChIKeyHQGVQJBIPXYZNQ-UHFFFAOYSA-N
MW367.28 g/mol
LogP6.27
Rot. Bonds4

About 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile

4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile (PubChem CID 143520419) has the molecular formula C21H16Cl2N2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
PubChem CID143520419
Molecular FormulaC21H16Cl2N2
Molecular Weight367.28 g/mol
Exact Mass366.07
IUPAC Name4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
SMILESCC(Cc1cccnc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H16Cl2N2/c1-14(16-6-4-15(13-24)5-7-16)9-17-3-2-8-25-21(17)18-10-19(22)12-20(23)11-18/h2-8,10-12,14H,9H2,1H3
InChIKeyHQGVQJBIPXYZNQ-UHFFFAOYSA-N
XLogP6.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile?
The IUPAC name of 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile (CID 143520419) is 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile is CC(Cc1cccnc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile?
The InChIKey is HQGVQJBIPXYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2/c1-14(16-6-4-15(13-24)5-7-16)9-17-3-2-8-25-21(17)18-10-19(22)12-20(23)11-18/h2-8,10-12,14H,9H2,1H3.
What are the key properties of 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile?
4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile has a molecular weight of 367.28 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 143520419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).