2-(4-chloroanilino)-3-methylbut-3-enenitrile

C11H11ClN2 — CID 114784320

IUPAC2-(4-chloroanilino)-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,11,14H,1H2,2H3
InChIKeyBZEBSDWKPUGDFL-UHFFFAOYSA-N
MW206.68 g/mol
LogP3.22
Rot. Bonds3

About 2-(4-chloroanilino)-3-methylbut-3-enenitrile

2-(4-chloroanilino)-3-methylbut-3-enenitrile (PubChem CID 114784320) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-methylbut-3-enenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-methylbut-3-enenitrile
PubChem CID114784320
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name2-(4-chloroanilino)-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,11,14H,1H2,2H3
InChIKeyBZEBSDWKPUGDFL-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-methylbut-3-enenitrile?
The IUPAC name of 2-(4-chloroanilino)-3-methylbut-3-enenitrile (CID 114784320) is 2-(4-chloroanilino)-3-methylbut-3-enenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-3-methylbut-3-enenitrile?
The canonical SMILES for 2-(4-chloroanilino)-3-methylbut-3-enenitrile is C=C(C)C(C#N)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-3-methylbut-3-enenitrile?
The InChIKey is BZEBSDWKPUGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,11,14H,1H2,2H3.
What are the key properties of 2-(4-chloroanilino)-3-methylbut-3-enenitrile?
2-(4-chloroanilino)-3-methylbut-3-enenitrile has a molecular weight of 206.68 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-methylbut-3-enenitrile is sourced from PubChem (CID 114784320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).