2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C15H15N3O6 — CID 6297936

IUPAC2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cccc1OC
InChIInChI=1S/C15H15N3O6/c1-3-24-13-9(5-4-6-10(13)23-2)7-8-11-16-14(19)12(18(21)22)15(20)17-11/h4-8H,3H2,1-2H3,(H2,16,17,19,20)/b8-7+
InChIKeyHAMRVPODIZAIQD-BQYQJAHWSA-N
MW333.30 g/mol
LogP1.96
Rot. Bonds6

About 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 6297936) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID6297936
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cccc1OC
InChIInChI=1S/C15H15N3O6/c1-3-24-13-9(5-4-6-10(13)23-2)7-8-11-16-14(19)12(18(21)22)15(20)17-11/h4-8H,3H2,1-2H3,(H2,16,17,19,20)/b8-7+
InChIKeyHAMRVPODIZAIQD-BQYQJAHWSA-N
XLogP1.96
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 6297936) is 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cccc1OC.
What is the InChIKey of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is HAMRVPODIZAIQD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-3-24-13-9(5-4-6-10(13)23-2)7-8-11-16-14(19)12(18(21)22)15(20)17-11/h4-8H,3H2,1-2H3,(H2,16,17,19,20)/b8-7+.
What are the key properties of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 333.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 6297936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).