4-amino-1,4-dihydroisochromen-3-one

C9H9NO2 — CID 45122445

IUPAC4-amino-1,4-dihydroisochromen-3-one
SMILESNC1C(=O)OCc2ccccc21
InChIInChI=1S/C9H9NO2/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-4,8H,5,10H2
InChIKeyXHSFTZNAJVWPTF-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.74
Rot. Bonds

About 4-amino-1,4-dihydroisochromen-3-one

4-amino-1,4-dihydroisochromen-3-one (PubChem CID 45122445) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-amino-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name4-amino-1,4-dihydroisochromen-3-one
PubChem CID45122445
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-amino-1,4-dihydroisochromen-3-one
SMILESNC1C(=O)OCc2ccccc21
InChIInChI=1S/C9H9NO2/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-4,8H,5,10H2
InChIKeyXHSFTZNAJVWPTF-UHFFFAOYSA-N
XLogP0.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,4-dihydroisochromen-3-one?
The IUPAC name of 4-amino-1,4-dihydroisochromen-3-one (CID 45122445) is 4-amino-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 4-amino-1,4-dihydroisochromen-3-one?
The canonical SMILES for 4-amino-1,4-dihydroisochromen-3-one is NC1C(=O)OCc2ccccc21.
What is the InChIKey of 4-amino-1,4-dihydroisochromen-3-one?
The InChIKey is XHSFTZNAJVWPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-4,8H,5,10H2.
What are the key properties of 4-amino-1,4-dihydroisochromen-3-one?
4-amino-1,4-dihydroisochromen-3-one has a molecular weight of 163.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 45122445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).