(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one

C12H14BrN3O — CID 91620697

IUPAC(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one
SMILESCC1CNC(=O)/C(=N/Nc2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrN3O/c1-8-6-11(12(17)14-7-8)16-15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H,14,17)/b16-11+
InChIKeyVNUVTEWIGNWTEA-LFIBNONCSA-N
MW296.17 g/mol
LogP2.37
Rot. Bonds2

About (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one

(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one (PubChem CID 91620697) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one
PubChem CID91620697
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one
SMILESCC1CNC(=O)/C(=N/Nc2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrN3O/c1-8-6-11(12(17)14-7-8)16-15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H,14,17)/b16-11+
InChIKeyVNUVTEWIGNWTEA-LFIBNONCSA-N
XLogP2.37
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one?
The IUPAC name of (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one (CID 91620697) is (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one.
What is the SMILES notation for (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one?
The canonical SMILES for (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one is CC1CNC(=O)/C(=N/Nc2ccc(Br)cc2)C1.
What is the InChIKey of (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one?
The InChIKey is VNUVTEWIGNWTEA-LFIBNONCSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-6-11(12(17)14-7-8)16-15-10-4-2-9(13)3-5-10/h2-5,8,15H,6-7H2,1H3,(H,14,17)/b16-11+.
What are the key properties of (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one?
(3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one has a molecular weight of 296.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-bromophenyl)hydrazinylidene]-5-methylpiperidin-2-one is sourced from PubChem (CID 91620697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).