4-nitroso-1,4-dihydroisochromen-3-one

C9H7NO3 — CID 123777913

IUPAC4-nitroso-1,4-dihydroisochromen-3-one
SMILESO=NC1C(=O)OCc2ccccc21
InChIInChI=1S/C9H7NO3/c11-9-8(10-12)7-4-2-1-3-6(7)5-13-9/h1-4,8H,5H2
InChIKeyJYXGGULOYBCZBG-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.55
Rot. Bonds1

About 4-nitroso-1,4-dihydroisochromen-3-one

4-nitroso-1,4-dihydroisochromen-3-one (PubChem CID 123777913) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4-nitroso-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name4-nitroso-1,4-dihydroisochromen-3-one
PubChem CID123777913
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name4-nitroso-1,4-dihydroisochromen-3-one
SMILESO=NC1C(=O)OCc2ccccc21
InChIInChI=1S/C9H7NO3/c11-9-8(10-12)7-4-2-1-3-6(7)5-13-9/h1-4,8H,5H2
InChIKeyJYXGGULOYBCZBG-UHFFFAOYSA-N
XLogP1.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-nitroso-1,4-dihydroisochromen-3-one?
The IUPAC name of 4-nitroso-1,4-dihydroisochromen-3-one (CID 123777913) is 4-nitroso-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 4-nitroso-1,4-dihydroisochromen-3-one?
The canonical SMILES for 4-nitroso-1,4-dihydroisochromen-3-one is O=NC1C(=O)OCc2ccccc21.
What is the InChIKey of 4-nitroso-1,4-dihydroisochromen-3-one?
The InChIKey is JYXGGULOYBCZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9-8(10-12)7-4-2-1-3-6(7)5-13-9/h1-4,8H,5H2.
What are the key properties of 4-nitroso-1,4-dihydroisochromen-3-one?
4-nitroso-1,4-dihydroisochromen-3-one has a molecular weight of 177.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 123777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).