2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile

C10H8Cl3N — CID 116817568

IUPAC2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)(Cl)C#N)cc1Cl
InChIInChI=1S/C10H8Cl3N/c1-7-2-3-8(4-9(7)11)5-10(12,13)6-14/h2-4H,5H2,1H3
InChIKeyVEUUMMYXFIIOGX-UHFFFAOYSA-N
MW248.54 g/mol
LogP3.89
Rot. Bonds2

About 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile

2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile (PubChem CID 116817568) has the molecular formula C10H8Cl3N and a molecular weight of 248.54 g/mol. Its IUPAC name is 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
PubChem CID116817568
Molecular FormulaC10H8Cl3N
Molecular Weight248.54 g/mol
Exact Mass246.97
IUPAC Name2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)(Cl)C#N)cc1Cl
InChIInChI=1S/C10H8Cl3N/c1-7-2-3-8(4-9(7)11)5-10(12,13)6-14/h2-4H,5H2,1H3
InChIKeyVEUUMMYXFIIOGX-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile?
The IUPAC name of 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile (CID 116817568) is 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile.
What is the SMILES notation for 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile?
The canonical SMILES for 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile is Cc1ccc(CC(Cl)(Cl)C#N)cc1Cl.
What is the InChIKey of 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile?
The InChIKey is VEUUMMYXFIIOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N/c1-7-2-3-8(4-9(7)11)5-10(12,13)6-14/h2-4H,5H2,1H3.
What are the key properties of 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile?
2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile has a molecular weight of 248.54 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile is sourced from PubChem (CID 116817568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).