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

C9H9NO2 — CID 59657921

IUPAC4-amino-3,4-dihydroisochromen-1-one
SMILESNC1COC(=O)c2ccccc21
InChIInChI=1S/C9H9NO2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5,10H2
InChIKeyIJIWCUAUCPSZGP-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.86
Rot. Bonds

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

4-amino-3,4-dihydroisochromen-1-one (PubChem CID 59657921) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-amino-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4-amino-3,4-dihydroisochromen-1-one
PubChem CID59657921
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-amino-3,4-dihydroisochromen-1-one
SMILESNC1COC(=O)c2ccccc21
InChIInChI=1S/C9H9NO2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5,10H2
InChIKeyIJIWCUAUCPSZGP-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
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Tert-butyl 2-(aminomethyl)benzoate hydrochloride
CID 69211493
1-Oxo-3,4-dihydroisochromene-5-carboxamide
CID 118726454
Methyl 2-(aminomethyl)benzoate
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Methyl 2-(aminomethyl)-4-fluorobenzoate hydrochloride
CID 167723034
[(1R)-2-amino-1-phenylethyl] benzoate
CID 124301434
Aminophthalide
CID 20239715
Acet oxymethylbenzamide
CID 22375286
Phthaloyl glutamate
CID 129816138

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,4-dihydroisochromen-1-one?
The IUPAC name of 4-amino-3,4-dihydroisochromen-1-one (CID 59657921) is 4-amino-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4-amino-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4-amino-3,4-dihydroisochromen-1-one is NC1COC(=O)c2ccccc21.
What is the InChIKey of 4-amino-3,4-dihydroisochromen-1-one?
The InChIKey is IJIWCUAUCPSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5,10H2.
What are the key properties of 4-amino-3,4-dihydroisochromen-1-one?
4-amino-3,4-dihydroisochromen-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 59657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).