5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one

C12H12O4 — CID 118726457

IUPAC5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1cccc2C1OCCO1
InChIInChI=1S/C12H12O4/c13-11-9-2-1-3-10(8(9)4-5-14-11)12-15-6-7-16-12/h1-3,12H,4-7H2
InChIKeyIRTUSGQIRLRMRP-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.44
Rot. Bonds1

About 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one

5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one (PubChem CID 118726457) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one
PubChem CID118726457
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1cccc2C1OCCO1
InChIInChI=1S/C12H12O4/c13-11-9-2-1-3-10(8(9)4-5-14-11)12-15-6-7-16-12/h1-3,12H,4-7H2
InChIKeyIRTUSGQIRLRMRP-UHFFFAOYSA-N
XLogP1.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3,4-dihydroisochromen-1-one
CID 118407465
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 23725722
3-(1-oxo-3,4-dihydroisochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
CID 154659798
3-[2-(1,3-dioxolan-2-yl)phenyl]aniline
CID 7021719
6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345
6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
CID 71270780
5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
CID 130120726
2-bromo-3-(1,3-dioxolan-2-yl)benzaldehyde
CID 58404053
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
CID 91416344
2-(2-ethyl-3-fluorophenyl)-1,3-dioxolane
CID 169081956
3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
CID 102529625

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one (CID 118726457) is 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one is O=C1OCCc2c1cccc2C1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one?
The InChIKey is IRTUSGQIRLRMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-11-9-2-1-3-10(8(9)4-5-14-11)12-15-6-7-16-12/h1-3,12H,4-7H2.
What are the key properties of 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one?
5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one has a molecular weight of 220.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 118726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).