6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride

C9H11ClN2O — CID 71699952

IUPAC6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCl.NCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C9H10N2O.ClH/c10-4-6-1-2-7-5-11-9(12)8(7)3-6;/h1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPHAHVBHGQKJFFS-UHFFFAOYSA-N
MW198.65 g/mol
LogP0.81
Rot. Bonds1

About 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride

6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride (PubChem CID 71699952) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride
PubChem CID71699952
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCl.NCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C9H10N2O.ClH/c10-4-6-1-2-7-5-11-9(12)8(7)3-6;/h1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPHAHVBHGQKJFFS-UHFFFAOYSA-N
XLogP0.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride?
The IUPAC name of 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride (CID 71699952) is 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride is Cl.NCc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride?
The InChIKey is PHAHVBHGQKJFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.ClH/c10-4-6-1-2-7-5-11-9(12)8(7)3-6;/h1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride?
6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride has a molecular weight of 198.65 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2,3-dihydroisoindol-1-one;hydrochloride is sourced from PubChem (CID 71699952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).