2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione

C13H12ClNO5 — CID 12811052

IUPAC2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
SMILESCC1(C)C(=O)ON(Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C13H12ClNO5/c1-13(2)11(16)15(20-12(13)17)5-7-3-9-10(4-8(7)14)19-6-18-9/h3-4H,5-6H2,1-2H3
InChIKeyKBVLIWWHSXPQTN-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.90
Rot. Bonds2

About 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione

2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione (PubChem CID 12811052) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
PubChem CID12811052
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
SMILESCC1(C)C(=O)ON(Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C13H12ClNO5/c1-13(2)11(16)15(20-12(13)17)5-7-3-9-10(4-8(7)14)19-6-18-9/h3-4H,5-6H2,1-2H3
InChIKeyKBVLIWWHSXPQTN-UHFFFAOYSA-N
XLogP1.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione with MolForge

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Related Compounds

5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-azaspiro[3.4]octane-5,7-dione
CID 128837210
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one
CID 72839767
4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
CID 140978869
2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 98576071
5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
CID 56856279
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 72881646
(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 164697575

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione?
The IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione (CID 12811052) is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione.
What is the SMILES notation for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione?
The canonical SMILES for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione is CC1(C)C(=O)ON(Cc2cc3c(cc2Cl)OCO3)C1=O.
What is the InChIKey of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione?
The InChIKey is KBVLIWWHSXPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-13(2)11(16)15(20-12(13)17)5-7-3-9-10(4-8(7)14)19-6-18-9/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione?
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione has a molecular weight of 297.69 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione is sourced from PubChem (CID 12811052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).