4-(4-chlorobut-2-enyl)-3-methylmorpholine

C9H16ClNO — CID 77051846

IUPAC4-(4-chlorobut-2-enyl)-3-methylmorpholine
SMILESCC1COCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3
InChIKeyTXYBUCBEQHDFFL-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.50
Rot. Bonds3

About 4-(4-chlorobut-2-enyl)-3-methylmorpholine

4-(4-chlorobut-2-enyl)-3-methylmorpholine (PubChem CID 77051846) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-3-methylmorpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-3-methylmorpholine
PubChem CID77051846
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name4-(4-chlorobut-2-enyl)-3-methylmorpholine
SMILESCC1COCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3
InChIKeyTXYBUCBEQHDFFL-UHFFFAOYSA-N
XLogP1.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enyl)-3-methylmorpholine?
The IUPAC name of 4-(4-chlorobut-2-enyl)-3-methylmorpholine (CID 77051846) is 4-(4-chlorobut-2-enyl)-3-methylmorpholine.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-3-methylmorpholine?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-3-methylmorpholine is CC1COCCN1CC=CCCl.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-3-methylmorpholine?
The InChIKey is TXYBUCBEQHDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3.
What are the key properties of 4-(4-chlorobut-2-enyl)-3-methylmorpholine?
4-(4-chlorobut-2-enyl)-3-methylmorpholine has a molecular weight of 189.69 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)-3-methylmorpholine is sourced from PubChem (CID 77051846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).