(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C13H16BrNO2 — CID 43500808

IUPAC(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-13(2,9-16)15-12(17)8-5-10-3-6-11(14)7-4-10/h3-8,16H,9H2,1-2H3,(H,15,17)/b8-5+
InChIKeyAELKGPMPYBKIJF-VMPITWQZSA-N
MW298.18 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 43500808) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID43500808
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-13(2,9-16)15-12(17)8-5-10-3-6-11(14)7-4-10/h3-8,16H,9H2,1-2H3,(H,15,17)/b8-5+
InChIKeyAELKGPMPYBKIJF-VMPITWQZSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
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)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 43500808) is (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is CC(C)(CO)NC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is AELKGPMPYBKIJF-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,9-16)15-12(17)8-5-10-3-6-11(14)7-4-10/h3-8,16H,9H2,1-2H3,(H,15,17)/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 298.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 43500808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).