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

C9H10N2O — CID 18369509

IUPAC5-amino-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1cccc2c1CCNC2=O
InChIInChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
InChIKeyRTPKPVYTPRJRBY-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.55
Rot. Bonds

About 5-amino-3,4-dihydro-2H-isoquinolin-1-one

5-amino-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 18369509) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 5-amino-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID18369509
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name5-amino-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1cccc2c1CCNC2=O
InChIInChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
InChIKeyRTPKPVYTPRJRBY-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 5-amino-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3,4-dihydro-2H-isoquinolin-1-one (CID 18369509) is 5-amino-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3,4-dihydro-2H-isoquinolin-1-one is Nc1cccc2c1CCNC2=O.
What is the InChIKey of 5-amino-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RTPKPVYTPRJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12).
What are the key properties of 5-amino-3,4-dihydro-2H-isoquinolin-1-one?
5-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 5-amino-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 18369509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).