2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile

C10H9Cl2N — CID 30603

IUPAC2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile
SMILESCc1c(Cl)cccc1CC(Cl)C#N
InChIInChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3
InChIKeyYYJUXSGXHHPBTK-UHFFFAOYSA-N
MW214.10 g/mol
LogP3.32
Rot. Bonds2

About 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile

2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile (PubChem CID 30603) has the molecular formula C10H9Cl2N and a molecular weight of 214.10 g/mol. Its IUPAC name is 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile
PubChem CID30603
Molecular FormulaC10H9Cl2N
Molecular Weight214.10 g/mol
Exact Mass213.01
IUPAC Name2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile
SMILESCc1c(Cl)cccc1CC(Cl)C#N
InChIInChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3
InChIKeyYYJUXSGXHHPBTK-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 53.32
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-chloro-3-(3-chloro-2-methylphenyl)propanenitrile?
The IUPAC name of 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile (CID 30603) is 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile?
The canonical SMILES for 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile is Cc1c(Cl)cccc1CC(Cl)C#N.
What is the InChIKey of 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile?
The InChIKey is YYJUXSGXHHPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3.
What are the key properties of 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile?
2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile has a molecular weight of 214.10 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile is sourced from PubChem (CID 30603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).