2,3,3-trichloro-2-(chloromethyl)propanenitrile

C4H3Cl4N — CID 86218622

IUPAC2,3,3-trichloro-2-(chloromethyl)propanenitrile
SMILESN#CC(Cl)(CCl)C(Cl)Cl
InChIInChI=1S/C4H3Cl4N/c5-1-4(8,2-9)3(6)7/h3H,1H2
InChIKeyZRJLAHVDRTVCQW-UHFFFAOYSA-N
MW206.89 g/mol
LogP2.53
Rot. Bonds2

About 2,3,3-trichloro-2-(chloromethyl)propanenitrile

2,3,3-trichloro-2-(chloromethyl)propanenitrile (PubChem CID 86218622) has the molecular formula C4H3Cl4N and a molecular weight of 206.89 g/mol. Its IUPAC name is 2,3,3-trichloro-2-(chloromethyl)propanenitrile.

Molecular Properties

Compound Name2,3,3-trichloro-2-(chloromethyl)propanenitrile
PubChem CID86218622
Molecular FormulaC4H3Cl4N
Molecular Weight206.89 g/mol
Exact Mass204.90
IUPAC Name2,3,3-trichloro-2-(chloromethyl)propanenitrile
SMILESN#CC(Cl)(CCl)C(Cl)Cl
InChIInChI=1S/C4H3Cl4N/c5-1-4(8,2-9)3(6)7/h3H,1H2
InChIKeyZRJLAHVDRTVCQW-UHFFFAOYSA-N
XLogP2.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.89
LogP ≤ 52.53
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 2,3,3-trichloro-2-(chloromethyl)propanenitrile?
The IUPAC name of 2,3,3-trichloro-2-(chloromethyl)propanenitrile (CID 86218622) is 2,3,3-trichloro-2-(chloromethyl)propanenitrile.
What is the SMILES notation for 2,3,3-trichloro-2-(chloromethyl)propanenitrile?
The canonical SMILES for 2,3,3-trichloro-2-(chloromethyl)propanenitrile is N#CC(Cl)(CCl)C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloro-2-(chloromethyl)propanenitrile?
The InChIKey is ZRJLAHVDRTVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl4N/c5-1-4(8,2-9)3(6)7/h3H,1H2.
What are the key properties of 2,3,3-trichloro-2-(chloromethyl)propanenitrile?
2,3,3-trichloro-2-(chloromethyl)propanenitrile has a molecular weight of 206.89 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloro-2-(chloromethyl)propanenitrile is sourced from PubChem (CID 86218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).