(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide

C12H11ClN2O3 — CID 10423061

IUPAC(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide
SMILESNC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-12(18)15-11(17)6-5-10(14)16/h1-6H,7H2,(H2,14,16)(H,15,17,18)/b6-5+
InChIKeyVHPUUHXXNAUXOK-AATRIKPKSA-N
MW266.68 g/mol
LogP0.57
Rot. Bonds4

About (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide

(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide (PubChem CID 10423061) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide
PubChem CID10423061
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide
SMILESNC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-12(18)15-11(17)6-5-10(14)16/h1-6H,7H2,(H2,14,16)(H,15,17,18)/b6-5+
InChIKeyVHPUUHXXNAUXOK-AATRIKPKSA-N
XLogP0.57
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide?
The IUPAC name of (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide (CID 10423061) is (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide.
What is the SMILES notation for (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide?
The canonical SMILES for (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide is NC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide?
The InChIKey is VHPUUHXXNAUXOK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-12(18)15-11(17)6-5-10(14)16/h1-6H,7H2,(H2,14,16)(H,15,17,18)/b6-5+.
What are the key properties of (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide?
(E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide has a molecular weight of 266.68 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(4-chlorophenyl)acetyl]but-2-enediamide is sourced from PubChem (CID 10423061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).