(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide

C11H10ClN3O — CID 785929

IUPAC(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Cl)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C11H10ClN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+
InChIKeyYPKJUWVWNUJUBR-JXMROGBWSA-N
MW235.67 g/mol
LogP2.03
Rot. Bonds3

About (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide

(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide (PubChem CID 785929) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide
PubChem CID785929
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Cl)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C11H10ClN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+
InChIKeyYPKJUWVWNUJUBR-JXMROGBWSA-N
XLogP2.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide?
The IUPAC name of (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide (CID 785929) is (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide.
What is the SMILES notation for (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide?
The canonical SMILES for (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide is C/C(Nc1ccc(Cl)cc1)=C(/C#N)C(N)=O.
What is the InChIKey of (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide?
The InChIKey is YPKJUWVWNUJUBR-JXMROGBWSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+.
What are the key properties of (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide?
(E)-3-(4-chloroanilino)-2-cyanobut-2-enamide has a molecular weight of 235.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloroanilino)-2-cyanobut-2-enamide is sourced from PubChem (CID 785929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).