4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one

C13H11N3O3 — CID 22357110

IUPAC4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one
SMILESO=c1cc(O)nc[nH]1.O=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NO.C4H4N2O2/c11-9-5-7-3-1-2-4-8(7)6-10-9;7-3-1-4(8)6-2-5-3/h1-6H,(H,10,11);1-2H,(H2,5,6,7,8)
InChIKeyYMLUWASURHTLBT-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.00
Rot. Bonds

About 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one

4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one (PubChem CID 22357110) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one
PubChem CID22357110
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one
SMILESO=c1cc(O)nc[nH]1.O=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NO.C4H4N2O2/c11-9-5-7-3-1-2-4-8(7)6-10-9;7-3-1-4(8)6-2-5-3/h1-6H,(H,10,11);1-2H,(H2,5,6,7,8)
InChIKeyYMLUWASURHTLBT-UHFFFAOYSA-N
XLogP1.00
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one?
The IUPAC name of 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one (CID 22357110) is 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one.
What is the SMILES notation for 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one?
The canonical SMILES for 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one is O=c1cc(O)nc[nH]1.O=c1cc2ccccc2c[nH]1.
What is the InChIKey of 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one?
The InChIKey is YMLUWASURHTLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C4H4N2O2/c11-9-5-7-3-1-2-4-8(7)6-10-9;7-3-1-4(8)6-2-5-3/h1-6H,(H,10,11);1-2H,(H2,5,6,7,8).
What are the key properties of 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one?
4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one has a molecular weight of 257.25 g/mol, XLogP of 1.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1H-pyrimidin-6-one;2H-isoquinolin-3-one is sourced from PubChem (CID 22357110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).