1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

C13H11N3O5 — CID 63801169

IUPAC1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCC1=CC=CC=C1C(=O)CN2C=C(C(=O)NC2=O)[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19)
InChIKeyCUJZODNVBXKOMO-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.00
Rot. Bonds3

About 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63801169) has the molecular formula C13H11N3O5 and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
PubChem CID63801169
Molecular FormulaC13H11N3O5
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCC1=CC=CC=C1C(=O)CN2C=C(C(=O)NC2=O)[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19)
InChIKeyCUJZODNVBXKOMO-UHFFFAOYSA-N
XLogP1.00
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity522

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.00
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 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (CID 63801169) is 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is CC1=CC=CC=C1C(=O)CN2C=C(C(=O)NC2=O)[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is CUJZODNVBXKOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19).
What are the key properties of 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 289.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-Methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63801169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).