3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one

C17H16BrNO2 — CID 5339155

IUPAC3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C17H16BrNO2/c1-10-8-12(3)19-17(21)15(10)16(20)11(2)9-13-4-6-14(18)7-5-13/h4-9H,1-3H3,(H,19,21)/b11-9+
InChIKeyKYWGGSAMOHEVOY-PKNBQFBNSA-N
MW346.22 g/mol
LogP4.04
Rot. Bonds3

About 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 5339155) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID5339155
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C17H16BrNO2/c1-10-8-12(3)19-17(21)15(10)16(20)11(2)9-13-4-6-14(18)7-5-13/h4-9H,1-3H3,(H,19,21)/b11-9+
InChIKeyKYWGGSAMOHEVOY-PKNBQFBNSA-N
XLogP4.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one (CID 5339155) is 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one is C/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)[nH]c1=O.
What is the InChIKey of 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is KYWGGSAMOHEVOY-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-10-8-12(3)19-17(21)15(10)16(20)11(2)9-13-4-6-14(18)7-5-13/h4-9H,1-3H3,(H,19,21)/b11-9+.
What are the key properties of 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 346.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 5339155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).