7-amino-3,4-dihydro-2H-isoquinolin-1-one

C9H10N2O — CID 13152844

IUPAC7-amino-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12)
InChIKeyVNUQVKZHEBCTNT-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.55
Rot. Bonds

About 7-amino-3,4-dihydro-2H-isoquinolin-1-one

7-amino-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 13152844) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 7-amino-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-amino-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID13152844
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name7-amino-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12)
InChIKeyVNUQVKZHEBCTNT-UHFFFAOYSA-N
XLogP0.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 7-amino-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-amino-3,4-dihydro-2H-isoquinolin-1-one (CID 13152844) is 7-amino-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-amino-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-amino-3,4-dihydro-2H-isoquinolin-1-one is Nc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-amino-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VNUQVKZHEBCTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12).
What are the key properties of 7-amino-3,4-dihydro-2H-isoquinolin-1-one?
7-amino-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 162.19 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 13152844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).