4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

C13H12N2O2 — CID 155490258

IUPAC4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/C2CC2)c2ccccc12
InChIInChI=1S/C13H12N2O2/c16-12-10-4-2-1-3-9(10)11(13(17)15-12)7-14-8-5-6-8/h1-4,7-8H,5-6H2,(H2,15,16,17)/b14-7+
InChIKeyLKADRHZJFQQRQV-VGOFMYFVSA-N
MW228.25 g/mol
LogP1.82
Rot. Bonds2

About 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 155490258) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
PubChem CID155490258
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/C2CC2)c2ccccc12
InChIInChI=1S/C13H12N2O2/c16-12-10-4-2-1-3-9(10)11(13(17)15-12)7-14-8-5-6-8/h1-4,7-8H,5-6H2,(H2,15,16,17)/b14-7+
InChIKeyLKADRHZJFQQRQV-VGOFMYFVSA-N
XLogP1.82
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (CID 155490258) is 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/C2CC2)c2ccccc12.
What is the InChIKey of 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is LKADRHZJFQQRQV-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-12-10-4-2-1-3-9(10)11(13(17)15-12)7-14-8-5-6-8/h1-4,7-8H,5-6H2,(H2,15,16,17)/b14-7+.
What are the key properties of 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 228.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 155490258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).