1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone

C10H12N2O — CID 20754722

IUPAC1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone
SMILESCC(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
InChIKeyYIOYWZUOBVMFGA-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.13
Rot. Bonds

About 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone

1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 20754722) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID20754722
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone
SMILESCC(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
InChIKeyYIOYWZUOBVMFGA-UHFFFAOYSA-N
XLogP1.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone (CID 20754722) is 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone is CC(=O)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is YIOYWZUOBVMFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3.
What are the key properties of 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone?
1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 176.22 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 20754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).