5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine

C13H16N2O2 — CID 142525744

IUPAC5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine
SMILESCN.c1cc2c(c(-c3ccno3)c1)CCOC2
InChIInChI=1S/C12H11NO2.CH5N/c1-2-9-8-14-7-5-10(9)11(3-1)12-4-6-13-15-12;1-2/h1-4,6H,5,7-8H2;2H2,1H3
InChIKeyQSLWQGWQNBCJJH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.99
Rot. Bonds1

About 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine

5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine (PubChem CID 142525744) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine
PubChem CID142525744
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine
SMILESCN.c1cc2c(c(-c3ccno3)c1)CCOC2
InChIInChI=1S/C12H11NO2.CH5N/c1-2-9-8-14-7-5-10(9)11(3-1)12-4-6-13-15-12;1-2/h1-4,6H,5,7-8H2;2H2,1H3
InChIKeyQSLWQGWQNBCJJH-UHFFFAOYSA-N
XLogP1.99
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine (CID 142525744) is 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine is CN.c1cc2c(c(-c3ccno3)c1)CCOC2.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine?
The InChIKey is QSLWQGWQNBCJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.CH5N/c1-2-9-8-14-7-5-10(9)11(3-1)12-4-6-13-15-12;1-2/h1-4,6H,5,7-8H2;2H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine?
5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine has a molecular weight of 232.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-5-yl)-1,2-oxazole;methanamine is sourced from PubChem (CID 142525744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).