1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one

C13H15ClO3 — CID 117389798

IUPAC1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
SMILESCCc1c(CC(C)=O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-3-9-10(6-8(2)15)11(14)7-12-13(9)17-5-4-16-12/h7H,3-6H2,1-2H3
InChIKeySMAHCXQPNOXPSU-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.81
Rot. Bonds3

About 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one (PubChem CID 117389798) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
PubChem CID117389798
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
SMILESCCc1c(CC(C)=O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-3-9-10(6-8(2)15)11(14)7-12-13(9)17-5-4-16-12/h7H,3-6H2,1-2H3
InChIKeySMAHCXQPNOXPSU-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117494311
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one?
The IUPAC name of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one (CID 117389798) is 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one.
What is the SMILES notation for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one?
The canonical SMILES for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one is CCc1c(CC(C)=O)c(Cl)cc2c1OCCO2.
What is the InChIKey of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one?
The InChIKey is SMAHCXQPNOXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-9-10(6-8(2)15)11(14)7-12-13(9)17-5-4-16-12/h7H,3-6H2,1-2H3.
What are the key properties of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one?
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one has a molecular weight of 254.71 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one is sourced from PubChem (CID 117389798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).