4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

C12H9N3O5 — CID 135501360

IUPAC4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(O)cc2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5/c16-8-4-1-7(2-5-8)3-6-9-13-11(17)10(15(19)20)12(18)14-9/h1-6,16H,(H2,13,14,17,18)/b6-3-
InChIKeyNWHGFUWNZRJJDN-UTCJRWHESA-N
MW275.22 g/mol
LogP1.26
Rot. Bonds3

About 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135501360) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID135501360
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(O)cc2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5/c16-8-4-1-7(2-5-8)3-6-9-13-11(17)10(15(19)20)12(18)14-9/h1-6,16H,(H2,13,14,17,18)/b6-3-
InChIKeyNWHGFUWNZRJJDN-UTCJRWHESA-N
XLogP1.26
TPSA129.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 135501360) is 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2ccc(O)cc2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is NWHGFUWNZRJJDN-UTCJRWHESA-N. The full InChI is InChI=1S/C12H9N3O5/c16-8-4-1-7(2-5-8)3-6-9-13-11(17)10(15(19)20)12(18)14-9/h1-6,16H,(H2,13,14,17,18)/b6-3-.
What are the key properties of 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 275.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).