3-(1-aminoethyl)isochromen-1-one

C11H11NO2 — CID 123222281

IUPAC3-(1-aminoethyl)isochromen-1-one
SMILESCC(N)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C11H11NO2/c1-7(12)10-6-8-4-2-3-5-9(8)11(13)14-10/h2-7H,12H2,1H3
InChIKeyVKUQYSPUIIHFOD-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.81
Rot. Bonds1

About 3-(1-aminoethyl)isochromen-1-one

3-(1-aminoethyl)isochromen-1-one (PubChem CID 123222281) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(1-aminoethyl)isochromen-1-one.

Molecular Properties

Compound Name3-(1-aminoethyl)isochromen-1-one
PubChem CID123222281
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(1-aminoethyl)isochromen-1-one
SMILESCC(N)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C11H11NO2/c1-7(12)10-6-8-4-2-3-5-9(8)11(13)14-10/h2-7H,12H2,1H3
InChIKeyVKUQYSPUIIHFOD-UHFFFAOYSA-N
XLogP1.81
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-naphthalen-1-ylisochromen-1-one
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3-[(E)-2-chloroethenyl]isochromen-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)isochromen-1-one?
The IUPAC name of 3-(1-aminoethyl)isochromen-1-one (CID 123222281) is 3-(1-aminoethyl)isochromen-1-one.
What is the SMILES notation for 3-(1-aminoethyl)isochromen-1-one?
The canonical SMILES for 3-(1-aminoethyl)isochromen-1-one is CC(N)c1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-(1-aminoethyl)isochromen-1-one?
The InChIKey is VKUQYSPUIIHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7(12)10-6-8-4-2-3-5-9(8)11(13)14-10/h2-7H,12H2,1H3.
What are the key properties of 3-(1-aminoethyl)isochromen-1-one?
3-(1-aminoethyl)isochromen-1-one has a molecular weight of 189.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)isochromen-1-one is sourced from PubChem (CID 123222281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).