N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine

C12H13N3O2 — CID 106393670

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESc1ccc2c(c1)COCC2NCc1ncon1
InChIInChI=1S/C12H13N3O2/c1-2-4-10-9(3-1)6-16-7-11(10)13-5-12-14-8-17-15-12/h1-4,8,11,13H,5-7H2
InChIKeyRLQGUCIZYXFGTB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.43
Rot. Bonds3

About N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 106393670) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID106393670
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESc1ccc2c(c1)COCC2NCc1ncon1
InChIInChI=1S/C12H13N3O2/c1-2-4-10-9(3-1)6-16-7-11(10)13-5-12-14-8-17-15-12/h1-4,8,11,13H,5-7H2
InChIKeyRLQGUCIZYXFGTB-UHFFFAOYSA-N
XLogP1.43
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine (CID 106393670) is N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine is c1ccc2c(c1)COCC2NCc1ncon1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is RLQGUCIZYXFGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-4-10-9(3-1)6-16-7-11(10)13-5-12-14-8-17-15-12/h1-4,8,11,13H,5-7H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 231.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 106393670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).