(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide

C13H14BrNO2 — CID 153372261

IUPAC(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide
SMILESC/C(C=O)=C(\C)C(=O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-9(8-16)10(2)13(17)15(3)12-6-4-11(14)5-7-12/h4-8H,1-3H3/b10-9-
InChIKeyZGUPAZGCQCWTKT-KTKRTIGZSA-N
MW296.16 g/mol
LogP2.95
Rot. Bonds3

About (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide

(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide (PubChem CID 153372261) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide
PubChem CID153372261
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide
SMILESC/C(C=O)=C(\C)C(=O)N(C)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-9(8-16)10(2)13(17)15(3)12-6-4-11(14)5-7-12/h4-8H,1-3H3/b10-9-
InChIKeyZGUPAZGCQCWTKT-KTKRTIGZSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide (CID 153372261) is (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide is C/C(C=O)=C(\C)C(=O)N(C)c1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide?
The InChIKey is ZGUPAZGCQCWTKT-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9(8-16)10(2)13(17)15(3)12-6-4-11(14)5-7-12/h4-8H,1-3H3/b10-9-.
What are the key properties of (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide?
(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide has a molecular weight of 296.16 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 153372261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).