3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one

C11H10N2O3 — CID 154659725

IUPAC3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc3c2CCOC3)no1
InChIInChI=1S/C11H10N2O3/c14-11-12-10(13-16-11)9-3-1-2-7-6-15-5-4-8(7)9/h1-3H,4-6H2,(H,12,13,14)
InChIKeyAKVKNXBFVXOFDX-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.10
Rot. Bonds1

About 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one

3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 154659725) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
PubChem CID154659725
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc3c2CCOC3)no1
InChIInChI=1S/C11H10N2O3/c14-11-12-10(13-16-11)9-3-1-2-7-6-15-5-4-8(7)9/h1-3H,4-6H2,(H,12,13,14)
InChIKeyAKVKNXBFVXOFDX-UHFFFAOYSA-N
XLogP1.10
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one (CID 154659725) is 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc3c2CCOC3)no1.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AKVKNXBFVXOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-11-12-10(13-16-11)9-3-1-2-7-6-15-5-4-8(7)9/h1-3H,4-6H2,(H,12,13,14).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one?
3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 218.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-5-yl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 154659725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).