1-ethenyl-3-nitropyrimidine-2,4-dione

C6H5N3O4 — CID 69181062

IUPAC1-ethenyl-3-nitropyrimidine-2,4-dione
SMILESC=Cn1ccc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C6H5N3O4/c1-2-7-4-3-5(10)8(6(7)11)9(12)13/h2-4H,1H2
InChIKeyRVXULZJJIUIWLC-UHFFFAOYSA-N
MW183.12 g/mol
LogP-0.85
Rot. Bonds2

About 1-ethenyl-3-nitropyrimidine-2,4-dione

1-ethenyl-3-nitropyrimidine-2,4-dione (PubChem CID 69181062) has the molecular formula C6H5N3O4 and a molecular weight of 183.12 g/mol. Its IUPAC name is 1-ethenyl-3-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethenyl-3-nitropyrimidine-2,4-dione
PubChem CID69181062
Molecular FormulaC6H5N3O4
Molecular Weight183.12 g/mol
Exact Mass183.03
IUPAC Name1-ethenyl-3-nitropyrimidine-2,4-dione
SMILESC=Cn1ccc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C6H5N3O4/c1-2-7-4-3-5(10)8(6(7)11)9(12)13/h2-4H,1H2
InChIKeyRVXULZJJIUIWLC-UHFFFAOYSA-N
XLogP-0.85
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-ethenyl-3-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethenyl-3-nitropyrimidine-2,4-dione (CID 69181062) is 1-ethenyl-3-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethenyl-3-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethenyl-3-nitropyrimidine-2,4-dione is C=Cn1ccc(=O)n([N+](=O)[O-])c1=O.
What is the InChIKey of 1-ethenyl-3-nitropyrimidine-2,4-dione?
The InChIKey is RVXULZJJIUIWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4/c1-2-7-4-3-5(10)8(6(7)11)9(12)13/h2-4H,1H2.
What are the key properties of 1-ethenyl-3-nitropyrimidine-2,4-dione?
1-ethenyl-3-nitropyrimidine-2,4-dione has a molecular weight of 183.12 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-nitropyrimidine-2,4-dione is sourced from PubChem (CID 69181062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).