4-nitroso-2H-isoquinolin-3-one

C9H6N2O2 — CID 12857734

IUPAC4-nitroso-2H-isoquinolin-3-one
SMILESO=Nc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-9-8(11-13)7-4-2-1-3-6(7)5-10-9/h1-5H,(H,10,12)
InChIKeyZUVSBFPKBYCQEX-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.93
Rot. Bonds1

About 4-nitroso-2H-isoquinolin-3-one

4-nitroso-2H-isoquinolin-3-one (PubChem CID 12857734) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-nitroso-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-nitroso-2H-isoquinolin-3-one
PubChem CID12857734
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name4-nitroso-2H-isoquinolin-3-one
SMILESO=Nc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-9-8(11-13)7-4-2-1-3-6(7)5-10-9/h1-5H,(H,10,12)
InChIKeyZUVSBFPKBYCQEX-UHFFFAOYSA-N
XLogP1.93
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-nitroso-2H-isoquinolin-3-one?
The IUPAC name of 4-nitroso-2H-isoquinolin-3-one (CID 12857734) is 4-nitroso-2H-isoquinolin-3-one.
What is the SMILES notation for 4-nitroso-2H-isoquinolin-3-one?
The canonical SMILES for 4-nitroso-2H-isoquinolin-3-one is O=Nc1c(=O)[nH]cc2ccccc12.
What is the InChIKey of 4-nitroso-2H-isoquinolin-3-one?
The InChIKey is ZUVSBFPKBYCQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-9-8(11-13)7-4-2-1-3-6(7)5-10-9/h1-5H,(H,10,12).
What are the key properties of 4-nitroso-2H-isoquinolin-3-one?
4-nitroso-2H-isoquinolin-3-one has a molecular weight of 174.16 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-2H-isoquinolin-3-one is sourced from PubChem (CID 12857734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).