5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

C11H9N3O4 — CID 10083298

IUPAC5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H9N3O4/c15-10-8(6-12-11(16)13-10)5-7-1-3-9(4-2-7)14(17)18/h1-4,6H,5H2,(H2,12,13,15,16)
InChIKeyBYMQTBCOJXZMED-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.56
Rot. Bonds3

About 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione

5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 10083298) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID10083298
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H9N3O4/c15-10-8(6-12-11(16)13-10)5-7-1-3-9(4-2-7)14(17)18/h1-4,6H,5H2,(H2,12,13,15,16)
InChIKeyBYMQTBCOJXZMED-UHFFFAOYSA-N
XLogP0.56
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.56
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-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 10083298) is 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BYMQTBCOJXZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10-8(6-12-11(16)13-10)5-7-1-3-9(4-2-7)14(17)18/h1-4,6H,5H2,(H2,12,13,15,16).
What are the key properties of 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione?
5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 247.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10083298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).