3-chloro-1-(oxan-4-yl)propane-1,2-dione

C8H11ClO3 — CID 116822702

IUPAC3-chloro-1-(oxan-4-yl)propane-1,2-dione
SMILESO=C(CCl)C(=O)C1CCOCC1
InChIInChI=1S/C8H11ClO3/c9-5-7(10)8(11)6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyWDNWBACLOYRELK-UHFFFAOYSA-N
MW190.63 g/mol
LogP0.79
Rot. Bonds3

About 3-chloro-1-(oxan-4-yl)propane-1,2-dione

3-chloro-1-(oxan-4-yl)propane-1,2-dione (PubChem CID 116822702) has the molecular formula C8H11ClO3 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-chloro-1-(oxan-4-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-(oxan-4-yl)propane-1,2-dione
PubChem CID116822702
Molecular FormulaC8H11ClO3
Molecular Weight190.63 g/mol
Exact Mass190.04
IUPAC Name3-chloro-1-(oxan-4-yl)propane-1,2-dione
SMILESO=C(CCl)C(=O)C1CCOCC1
InChIInChI=1S/C8H11ClO3/c9-5-7(10)8(11)6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyWDNWBACLOYRELK-UHFFFAOYSA-N
XLogP0.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

oxane-4-carboxamide
CID 13197203
oxane-4-carbonyl fluoride
CID 142990314
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225
cyclobutyl(oxan-4-yl)methanone
CID 64982352
3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
CID 116822710
N-(1-chloropropan-2-yl)oxane-4-carboxamide
CID 114299496
N-(3-amino-2,2-dimethylpropyl)oxane-4-carboxamide
CID 115365661
N-(4-chlorobutan-2-yl)oxane-4-carboxamide
CID 83180658
(Z)-3-(dimethylamino)-2-methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 156843091
2-(dimethylamino)-1-(oxan-4-yl)ethanone
CID 79077529
1-(oxan-4-yl)pentane-1,4-dione
CID 62387198
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(oxan-4-yl)propane-1,2-dione?
The IUPAC name of 3-chloro-1-(oxan-4-yl)propane-1,2-dione (CID 116822702) is 3-chloro-1-(oxan-4-yl)propane-1,2-dione.
What is the SMILES notation for 3-chloro-1-(oxan-4-yl)propane-1,2-dione?
The canonical SMILES for 3-chloro-1-(oxan-4-yl)propane-1,2-dione is O=C(CCl)C(=O)C1CCOCC1.
What is the InChIKey of 3-chloro-1-(oxan-4-yl)propane-1,2-dione?
The InChIKey is WDNWBACLOYRELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO3/c9-5-7(10)8(11)6-1-3-12-4-2-6/h6H,1-5H2.
What are the key properties of 3-chloro-1-(oxan-4-yl)propane-1,2-dione?
3-chloro-1-(oxan-4-yl)propane-1,2-dione has a molecular weight of 190.63 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(oxan-4-yl)propane-1,2-dione is sourced from PubChem (CID 116822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).