4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one

C15H15NO3 — CID 116995488

IUPAC4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
SMILESCC(=O)CCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H15NO3/c1-10(17)2-3-13-12-9-15-14(18-6-7-19-15)8-11(12)4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFHOKMRJYIUPNFQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.53
Rot. Bonds3

About 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one

4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one (PubChem CID 116995488) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
PubChem CID116995488
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
SMILESCC(=O)CCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H15NO3/c1-10(17)2-3-13-12-9-15-14(18-6-7-19-15)8-11(12)4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFHOKMRJYIUPNFQ-UHFFFAOYSA-N
XLogP2.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methylpropan-1-amine
CID 116995467
6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106540276
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol
CID 106539218
3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
CID 82577899

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one?
The IUPAC name of 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one (CID 116995488) is 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one.
What is the SMILES notation for 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one?
The canonical SMILES for 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one is CC(=O)CCc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one?
The InChIKey is FHOKMRJYIUPNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(17)2-3-13-12-9-15-14(18-6-7-19-15)8-11(12)4-5-16-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one?
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one has a molecular weight of 257.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one is sourced from PubChem (CID 116995488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).