(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide

C12H12ClNO2 — CID 13067056

IUPAC(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
SMILESCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyFBAUZMXPJJBDMQ-BQYQJAHWSA-N
MW237.69 g/mol
LogP2.17
Rot. Bonds3

About (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide

(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide (PubChem CID 13067056) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
PubChem CID13067056
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
SMILESCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyFBAUZMXPJJBDMQ-BQYQJAHWSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide (CID 13067056) is (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide is CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The InChIKey is FBAUZMXPJJBDMQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide has a molecular weight of 237.69 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 13067056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).