1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone

C14H13ClO4 — CID 134401425

IUPAC1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H13ClO4/c1-7(16)9-6-10(9)13(17)8-4-11(15)14-12(5-8)18-2-3-19-14/h4-5,9-10H,2-3,6H2,1H3/t9-,10+/m1/s1
InChIKeyFJNOCNJLMGDYLJ-ZJUUUORDSA-N
MW280.71 g/mol
LogP2.52
Rot. Bonds3

About 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone

1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone (PubChem CID 134401425) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone
PubChem CID134401425
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H13ClO4/c1-7(16)9-6-10(9)13(17)8-4-11(15)14-12(5-8)18-2-3-19-14/h4-5,9-10H,2-3,6H2,1H3/t9-,10+/m1/s1
InChIKeyFJNOCNJLMGDYLJ-ZJUUUORDSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone with MolForge

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Related Compounds

5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 20765776
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 138052709
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone (CID 134401425) is 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone is CC(=O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone?
The InChIKey is FJNOCNJLMGDYLJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-7(16)9-6-10(9)13(17)8-4-11(15)14-12(5-8)18-2-3-19-14/h4-5,9-10H,2-3,6H2,1H3/t9-,10+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone?
1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone has a molecular weight of 280.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone is sourced from PubChem (CID 134401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).