(E)-2,2,6-trichloro-4-methylhex-4-enenitrile

C7H8Cl3N — CID 14146953

IUPAC(E)-2,2,6-trichloro-4-methylhex-4-enenitrile
SMILESC/C(=C\CCl)CC(Cl)(Cl)C#N
InChIInChI=1S/C7H8Cl3N/c1-6(2-3-8)4-7(9,10)5-11/h2H,3-4H2,1H3/b6-2+
InChIKeyQNHVBJQRACPHIV-QHHAFSJGSA-N
MW212.51 g/mol
LogP3.26
Rot. Bonds3

About (E)-2,2,6-trichloro-4-methylhex-4-enenitrile

(E)-2,2,6-trichloro-4-methylhex-4-enenitrile (PubChem CID 14146953) has the molecular formula C7H8Cl3N and a molecular weight of 212.51 g/mol. Its IUPAC name is (E)-2,2,6-trichloro-4-methylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-2,2,6-trichloro-4-methylhex-4-enenitrile
PubChem CID14146953
Molecular FormulaC7H8Cl3N
Molecular Weight212.51 g/mol
Exact Mass210.97
IUPAC Name(E)-2,2,6-trichloro-4-methylhex-4-enenitrile
SMILESC/C(=C\CCl)CC(Cl)(Cl)C#N
InChIInChI=1S/C7H8Cl3N/c1-6(2-3-8)4-7(9,10)5-11/h2H,3-4H2,1H3/b6-2+
InChIKeyQNHVBJQRACPHIV-QHHAFSJGSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,6-trichloro-4-methylhex-4-enenitrile?
The IUPAC name of (E)-2,2,6-trichloro-4-methylhex-4-enenitrile (CID 14146953) is (E)-2,2,6-trichloro-4-methylhex-4-enenitrile.
What is the SMILES notation for (E)-2,2,6-trichloro-4-methylhex-4-enenitrile?
The canonical SMILES for (E)-2,2,6-trichloro-4-methylhex-4-enenitrile is C/C(=C\CCl)CC(Cl)(Cl)C#N.
What is the InChIKey of (E)-2,2,6-trichloro-4-methylhex-4-enenitrile?
The InChIKey is QNHVBJQRACPHIV-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H8Cl3N/c1-6(2-3-8)4-7(9,10)5-11/h2H,3-4H2,1H3/b6-2+.
What are the key properties of (E)-2,2,6-trichloro-4-methylhex-4-enenitrile?
(E)-2,2,6-trichloro-4-methylhex-4-enenitrile has a molecular weight of 212.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,6-trichloro-4-methylhex-4-enenitrile is sourced from PubChem (CID 14146953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).