(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal

C9H12ClNO2 — CID 15254216

IUPAC(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal
SMILESO=C/C=C/C=C(\Cl)N1CCOCC1
InChIInChI=1S/C9H12ClNO2/c10-9(3-1-2-6-12)11-4-7-13-8-5-11/h1-3,6H,4-5,7-8H2/b2-1+,9-3+
InChIKeyWVUIPBFJLFIFHM-RJTULKDBSA-N
MW201.65 g/mol
LogP1.15
Rot. Bonds3

About (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal

(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal (PubChem CID 15254216) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal
PubChem CID15254216
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal
SMILESO=C/C=C/C=C(\Cl)N1CCOCC1
InChIInChI=1S/C9H12ClNO2/c10-9(3-1-2-6-12)11-4-7-13-8-5-11/h1-3,6H,4-5,7-8H2/b2-1+,9-3+
InChIKeyWVUIPBFJLFIFHM-RJTULKDBSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal (CID 15254216) is (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal is O=C/C=C/C=C(\Cl)N1CCOCC1.
What is the InChIKey of (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal?
The InChIKey is WVUIPBFJLFIFHM-RJTULKDBSA-N. The full InChI is InChI=1S/C9H12ClNO2/c10-9(3-1-2-6-12)11-4-7-13-8-5-11/h1-3,6H,4-5,7-8H2/b2-1+,9-3+.
What are the key properties of (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal?
(2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal has a molecular weight of 201.65 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-chloro-5-morpholin-4-ylpenta-2,4-dienal is sourced from PubChem (CID 15254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).