1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione

C9H13NO4 — CID 25146758

IUPAC1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)N1CCOC1=O
InChIInChI=1S/C9H13NO4/c1-2-3-7(11)6-8(12)10-4-5-14-9(10)13/h2-6H2,1H3
InChIKeyPJBIMBMRDYRISB-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.72
Rot. Bonds4

About 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione

1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione (PubChem CID 25146758) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione
PubChem CID25146758
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)N1CCOC1=O
InChIInChI=1S/C9H13NO4/c1-2-3-7(11)6-8(12)10-4-5-14-9(10)13/h2-6H2,1H3
InChIKeyPJBIMBMRDYRISB-UHFFFAOYSA-N
XLogP0.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 12032170
3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
3-[(E)-hex-4-enoyl]-1,3-oxazolidin-2-one
CID 15502915
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]acetic acid
CID 43466082
3-(3-butylsulfanylbutanoyl)-1,3-oxazolidin-2-one
CID 11265081
2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
CID 11345675
3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one
CID 134900760
3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
CID 15890022
1-piperidin-1-ylhexane-1,3-dione
CID 101450737
3-(5-methylundeca-3,4-dienoyl)-1,3-oxazolidin-2-one
CID 102288208

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione?
The IUPAC name of 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione (CID 25146758) is 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione.
What is the SMILES notation for 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione?
The canonical SMILES for 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione is CCCC(=O)CC(=O)N1CCOC1=O.
What is the InChIKey of 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione?
The InChIKey is PJBIMBMRDYRISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-7(11)6-8(12)10-4-5-14-9(10)13/h2-6H2,1H3.
What are the key properties of 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione?
1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione has a molecular weight of 199.21 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione is sourced from PubChem (CID 25146758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).