1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione

C14H16ClNO3 — CID 60951251

IUPAC1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO3/c1-10(17)8-14(18)16-6-7-19-13(9-16)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3
InChIKeyVQIIBBYBLVOJPH-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione

1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione (PubChem CID 60951251) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
PubChem CID60951251
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO3/c1-10(17)8-14(18)16-6-7-19-13(9-16)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3
InChIKeyVQIIBBYBLVOJPH-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethanone
CID 56878936
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-(dimethylamino)ethanone
CID 95205970
5-amino-1-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]pentan-1-one
CID 95358094
5-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]hexan-1-one
CID 82849703
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-pyrrolidin-1-ylethanone
CID 56741046
1-(4-chlorophenyl)-4-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,4-dione
CID 110356660
2-(4-chlorophenyl)-N-propylmorpholine-4-carboxamide
CID 47326521
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-morpholin-4-ylethanone
CID 56757034
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-piperidin-1-ylethanone
CID 95197348
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(2-methoxyethylamino)ethanone
CID 79270314
2-anilino-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119725525
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 110327064

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione (CID 60951251) is 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione?
The InChIKey is VQIIBBYBLVOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-10(17)8-14(18)16-6-7-19-13(9-16)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione?
1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione has a molecular weight of 281.74 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione is sourced from PubChem (CID 60951251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).