6-isocyanato-2H-isoquinolin-3-one

C10H6N2O2 — CID 169353649

IUPAC6-isocyanato-2H-isoquinolin-3-one
SMILESO=C=Nc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C10H6N2O2/c13-6-12-9-2-1-7-5-11-10(14)4-8(7)3-9/h1-5H,(H,11,14)
InChIKeyUNCWLYXAAPCBCU-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.50
Rot. Bonds1

About 6-isocyanato-2H-isoquinolin-3-one

6-isocyanato-2H-isoquinolin-3-one (PubChem CID 169353649) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 6-isocyanato-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-isocyanato-2H-isoquinolin-3-one
PubChem CID169353649
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name6-isocyanato-2H-isoquinolin-3-one
SMILESO=C=Nc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C10H6N2O2/c13-6-12-9-2-1-7-5-11-10(14)4-8(7)3-9/h1-5H,(H,11,14)
InChIKeyUNCWLYXAAPCBCU-UHFFFAOYSA-N
XLogP1.50
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanatoanthracene
CID 3014959
6-hydroxy-2H-isoquinolin-3-one
CID 57268567
N-(3-oxo-2H-isoquinolin-6-yl)formamide
CID 168653620
7-isocyanatochromen-2-one
CID 87532113
6-isocyanato-1-benzothiophene
CID 83914736
6-(4-hydroxybut-1-enyl)-2H-isoquinolin-3-one
CID 170477313
6-isocyanato-2,1-benzothiazole
CID 169353944
6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
CID 171862826
6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
CID 170499890
6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 169352784
6H-pyrido[3,4-d]pyridazin-7-one
CID 163829766
6-(1-ethoxyethenyl)-2H-isoquinolin-3-one
CID 123432971

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2H-isoquinolin-3-one?
The IUPAC name of 6-isocyanato-2H-isoquinolin-3-one (CID 169353649) is 6-isocyanato-2H-isoquinolin-3-one.
What is the SMILES notation for 6-isocyanato-2H-isoquinolin-3-one?
The canonical SMILES for 6-isocyanato-2H-isoquinolin-3-one is O=C=Nc1ccc2c[nH]c(=O)cc2c1.
What is the InChIKey of 6-isocyanato-2H-isoquinolin-3-one?
The InChIKey is UNCWLYXAAPCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c13-6-12-9-2-1-7-5-11-10(14)4-8(7)3-9/h1-5H,(H,11,14).
What are the key properties of 6-isocyanato-2H-isoquinolin-3-one?
6-isocyanato-2H-isoquinolin-3-one has a molecular weight of 186.17 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2H-isoquinolin-3-one is sourced from PubChem (CID 169353649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).