1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride

C13H12ClNO4 — CID 50879370

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H12ClNO4/c14-13(17)8-5-12(16)15(7-8)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2
InChIKeyWIMYASCYTYRXDY-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.58
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50879370) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50879370
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H12ClNO4/c14-13(17)8-5-12(16)15(7-8)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2
InChIKeyWIMYASCYTYRXDY-UHFFFAOYSA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
(2,5-dichlorophenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7918211

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride (CID 50879370) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is WIMYASCYTYRXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-13(17)8-5-12(16)15(7-8)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 281.70 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50879370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).