6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine

C16H23N3O — CID 143705474

IUPAC6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine
SMILESCNC1CCCCC1.Nc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C9H8N2O.C7H15N/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-8-7-5-3-2-4-6-7/h1-5H,10H2,(H,11,12);7-8H,2-6H2,1H3
InChIKeyQBVJVTCJQXPLKU-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.65
Rot. Bonds1

About 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine

6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine (PubChem CID 143705474) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine.

Molecular Properties

Compound Name6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine
PubChem CID143705474
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine
SMILESCNC1CCCCC1.Nc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C9H8N2O.C7H15N/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-8-7-5-3-2-4-6-7/h1-5H,10H2,(H,11,12);7-8H,2-6H2,1H3
InChIKeyQBVJVTCJQXPLKU-UHFFFAOYSA-N
XLogP2.65
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine?
The IUPAC name of 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine (CID 143705474) is 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine.
What is the SMILES notation for 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine?
The canonical SMILES for 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine is CNC1CCCCC1.Nc1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine?
The InChIKey is QBVJVTCJQXPLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C7H15N/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-8-7-5-3-2-4-6-7/h1-5H,10H2,(H,11,12);7-8H,2-6H2,1H3.
What are the key properties of 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine?
6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine has a molecular weight of 273.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine is sourced from PubChem (CID 143705474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).