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

C12H13ClO3 — CID 117353955

IUPAC1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
SMILESCC(=O)Cc1c(C)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H13ClO3/c1-7(14)5-9-8(2)10(13)6-11-12(9)16-4-3-15-11/h6H,3-5H2,1-2H3
InChIKeyLCIZYHTVSQKLEB-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.55
Rot. Bonds2

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

1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one (PubChem CID 117353955) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
PubChem CID117353955
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
SMILESCC(=O)Cc1c(C)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H13ClO3/c1-7(14)5-9-8(2)10(13)6-11-12(9)16-4-3-15-11/h6H,3-5H2,1-2H3
InChIKeyLCIZYHTVSQKLEB-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methoxymethanamine
CID 117361150
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one?
The IUPAC name of 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one (CID 117353955) is 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one.
What is the SMILES notation for 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one?
The canonical SMILES for 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one is CC(=O)Cc1c(C)c(Cl)cc2c1OCCO2.
What is the InChIKey of 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one?
The InChIKey is LCIZYHTVSQKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-7(14)5-9-8(2)10(13)6-11-12(9)16-4-3-15-11/h6H,3-5H2,1-2H3.
What are the key properties of 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one?
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one has a molecular weight of 240.69 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one is sourced from PubChem (CID 117353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).