5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

C13H11N3O4 — CID 39354303

IUPAC5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C13H11N3O4/c1-20-11-8-14-12(15-13(11)17)7-4-9-2-5-10(6-3-9)16(18)19/h2-8H,1H3,(H,14,15,17)/b7-4+
InChIKeyNIAUGKQXMGIHED-QPJJXVBHSA-N
MW273.25 g/mol
LogP1.86
Rot. Bonds4

About 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 39354303) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
PubChem CID39354303
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C13H11N3O4/c1-20-11-8-14-12(15-13(11)17)7-4-9-2-5-10(6-3-9)16(18)19/h2-8H,1H3,(H,14,15,17)/b7-4+
InChIKeyNIAUGKQXMGIHED-QPJJXVBHSA-N
XLogP1.86
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (CID 39354303) is 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is COc1cnc(/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is NIAUGKQXMGIHED-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-20-11-8-14-12(15-13(11)17)7-4-9-2-5-10(6-3-9)16(18)19/h2-8H,1H3,(H,14,15,17)/b7-4+.
What are the key properties of 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 273.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 39354303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).