5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione

C12H9N3O4 — CID 5340206

IUPAC5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H9N3O4/c16-11-10(15(18)19)9(13-12(17)14-11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,13,14,16,17)/b7-6+
InChIKeyITFUSTYTUCGMEV-VOTSOKGWSA-N
MW259.22 g/mol
LogP1.14
Rot. Bonds3

About 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione

5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 5340206) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione
PubChem CID5340206
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H9N3O4/c16-11-10(15(18)19)9(13-12(17)14-11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,13,14,16,17)/b7-6+
InChIKeyITFUSTYTUCGMEV-VOTSOKGWSA-N
XLogP1.14
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione (CID 5340206) is 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C/c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ITFUSTYTUCGMEV-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-11-10(15(18)19)9(13-12(17)14-11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,13,14,16,17)/b7-6+.
What are the key properties of 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 259.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(E)-2-phenylethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5340206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).