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

C13H11N3O5 — CID 5344176

IUPAC4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccccc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H11N3O5/c1-21-9-5-3-2-4-8(9)6-7-10-14-12(17)11(16(19)20)13(18)15-10/h2-7H,1H3,(H2,14,15,17,18)/b7-6+
InChIKeySMZTUGZITRKUQQ-VOTSOKGWSA-N
MW289.25 g/mol
LogP1.56
Rot. Bonds4

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

4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 5344176) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID5344176
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccccc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H11N3O5/c1-21-9-5-3-2-4-8(9)6-7-10-14-12(17)11(16(19)20)13(18)15-10/h2-7H,1H3,(H2,14,15,17,18)/b7-6+
InChIKeySMZTUGZITRKUQQ-VOTSOKGWSA-N
XLogP1.56
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 5344176) is 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is COc1ccccc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is SMZTUGZITRKUQQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-21-9-5-3-2-4-8(9)6-7-10-14-12(17)11(16(19)20)13(18)15-10/h2-7H,1H3,(H2,14,15,17,18)/b7-6+.
What are the key properties of 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 289.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 5344176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).