(E)-4,4,4-trichlorobut-2-enenitrile

C4H2Cl3N — CID 13101846

IUPAC(E)-4,4,4-trichlorobut-2-enenitrile
SMILESN#C/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+
InChIKeyRLGSWMUIXAXRNO-OWOJBTEDSA-N
MW170.43 g/mol
LogP2.44
Rot. Bonds

About (E)-4,4,4-trichlorobut-2-enenitrile

(E)-4,4,4-trichlorobut-2-enenitrile (PubChem CID 13101846) has the molecular formula C4H2Cl3N and a molecular weight of 170.43 g/mol. Its IUPAC name is (E)-4,4,4-trichlorobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4,4,4-trichlorobut-2-enenitrile
PubChem CID13101846
Molecular FormulaC4H2Cl3N
Molecular Weight170.43 g/mol
Exact Mass168.93
IUPAC Name(E)-4,4,4-trichlorobut-2-enenitrile
SMILESN#C/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+
InChIKeyRLGSWMUIXAXRNO-OWOJBTEDSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trichlorobut-2-enenitrile?
The IUPAC name of (E)-4,4,4-trichlorobut-2-enenitrile (CID 13101846) is (E)-4,4,4-trichlorobut-2-enenitrile.
What is the SMILES notation for (E)-4,4,4-trichlorobut-2-enenitrile?
The canonical SMILES for (E)-4,4,4-trichlorobut-2-enenitrile is N#C/C=C/C(Cl)(Cl)Cl.
What is the InChIKey of (E)-4,4,4-trichlorobut-2-enenitrile?
The InChIKey is RLGSWMUIXAXRNO-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H2Cl3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+.
What are the key properties of (E)-4,4,4-trichlorobut-2-enenitrile?
(E)-4,4,4-trichlorobut-2-enenitrile has a molecular weight of 170.43 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trichlorobut-2-enenitrile is sourced from PubChem (CID 13101846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).