(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde

C13H17BrN2O3 — CID 166877762

IUPAC(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCOCC2)N1C=O
InChIInChI=1S/C13H17BrN2O3/c1-9(7-10(2)14)11-12(18)15-13(16(11)8-17)3-5-19-6-4-13/h7-8H,3-6H2,1-2H3,(H,15,18)/b10-7+,11-9-
InChIKeyBAIXYTRKBGXWJR-BDFJVSTISA-N
MW329.19 g/mol
LogP1.65
Rot. Bonds2

About (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde

(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde (PubChem CID 166877762) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde.

Molecular Properties

Compound Name(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde
PubChem CID166877762
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde
SMILESCC(/C=C(\C)Br)=C1\C(=O)NC2(CCOCC2)N1C=O
InChIInChI=1S/C13H17BrN2O3/c1-9(7-10(2)14)11-12(18)15-13(16(11)8-17)3-5-19-6-4-13/h7-8H,3-6H2,1-2H3,(H,15,18)/b10-7+,11-9-
InChIKeyBAIXYTRKBGXWJR-BDFJVSTISA-N
XLogP1.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The IUPAC name of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde (CID 166877762) is (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde.
What is the SMILES notation for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The canonical SMILES for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde is CC(/C=C(\C)Br)=C1\C(=O)NC2(CCOCC2)N1C=O.
What is the InChIKey of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
The InChIKey is BAIXYTRKBGXWJR-BDFJVSTISA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(7-10(2)14)11-12(18)15-13(16(11)8-17)3-5-19-6-4-13/h7-8H,3-6H2,1-2H3,(H,15,18)/b10-7+,11-9-.
What are the key properties of (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde?
(3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde has a molecular weight of 329.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-4-bromopent-3-en-2-ylidene]-2-oxo-8-oxa-1,4-diazaspiro[4.5]decane-4-carbaldehyde is sourced from PubChem (CID 166877762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).