2,3,3-trichloro-2-methylpropanenitrile

C4H4Cl3N — CID 86218620

IUPAC2,3,3-trichloro-2-methylpropanenitrile
SMILESCC(Cl)(C#N)C(Cl)Cl
InChIInChI=1S/C4H4Cl3N/c1-4(7,2-8)3(5)6/h3H,1H3
InChIKeyXMOXCNXYMRRTBZ-UHFFFAOYSA-N
MW172.44 g/mol
LogP2.31
Rot. Bonds1

About 2,3,3-trichloro-2-methylpropanenitrile

2,3,3-trichloro-2-methylpropanenitrile (PubChem CID 86218620) has the molecular formula C4H4Cl3N and a molecular weight of 172.44 g/mol. Its IUPAC name is 2,3,3-trichloro-2-methylpropanenitrile.

Molecular Properties

Compound Name2,3,3-trichloro-2-methylpropanenitrile
PubChem CID86218620
Molecular FormulaC4H4Cl3N
Molecular Weight172.44 g/mol
Exact Mass170.94
IUPAC Name2,3,3-trichloro-2-methylpropanenitrile
SMILESCC(Cl)(C#N)C(Cl)Cl
InChIInChI=1S/C4H4Cl3N/c1-4(7,2-8)3(5)6/h3H,1H3
InChIKeyXMOXCNXYMRRTBZ-UHFFFAOYSA-N
XLogP2.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.44
LogP ≤ 52.31
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-methylpropanenitrile?
The IUPAC name of 2,3,3-trichloro-2-methylpropanenitrile (CID 86218620) is 2,3,3-trichloro-2-methylpropanenitrile.
What is the SMILES notation for 2,3,3-trichloro-2-methylpropanenitrile?
The canonical SMILES for 2,3,3-trichloro-2-methylpropanenitrile is CC(Cl)(C#N)C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloro-2-methylpropanenitrile?
The InChIKey is XMOXCNXYMRRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3N/c1-4(7,2-8)3(5)6/h3H,1H3.
What are the key properties of 2,3,3-trichloro-2-methylpropanenitrile?
2,3,3-trichloro-2-methylpropanenitrile has a molecular weight of 172.44 g/mol, XLogP of 2.31, 1 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-methylpropanenitrile is sourced from PubChem (CID 86218620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).