(E)-3-(2,6-dichlorophenyl)but-2-enenitrile

C10H7Cl2N — CID 166114555

IUPAC(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H7Cl2N/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-5H,1H3/b7-5+
InChIKeyFUVJKIASTJBESQ-FNORWQNLSA-N
MW212.08 g/mol
LogP3.92
Rot. Bonds1

About (E)-3-(2,6-dichlorophenyl)but-2-enenitrile

(E)-3-(2,6-dichlorophenyl)but-2-enenitrile (PubChem CID 166114555) has the molecular formula C10H7Cl2N and a molecular weight of 212.08 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
PubChem CID166114555
Molecular FormulaC10H7Cl2N
Molecular Weight212.08 g/mol
Exact Mass211.00
IUPAC Name(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H7Cl2N/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-5H,1H3/b7-5+
InChIKeyFUVJKIASTJBESQ-FNORWQNLSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
CID 138683292
3,3-bis(2-chlorophenyl)prop-2-enenitrile
CID 166114490
(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile
CID 134891620
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
(2E)-2-(2,6-dichlorophenyl)-2-hydroxyiminoacetonitrile
CID 24997859
2-[1-cyano-1-(2,6-dichlorophenyl)prop-1-en-2-yl]guanidine
CID 163705815
(Z)-3-chloro-3-(2,6-difluorophenyl)prop-2-enenitrile
CID 43155462
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)but-2-enenitrile?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)but-2-enenitrile (CID 166114555) is (E)-3-(2,6-dichlorophenyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)but-2-enenitrile is C/C(=C\C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)but-2-enenitrile?
The InChIKey is FUVJKIASTJBESQ-FNORWQNLSA-N. The full InChI is InChI=1S/C10H7Cl2N/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-5H,1H3/b7-5+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)but-2-enenitrile?
(E)-3-(2,6-dichlorophenyl)but-2-enenitrile has a molecular weight of 212.08 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)but-2-enenitrile is sourced from PubChem (CID 166114555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).