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

C11H9N3O5 — CID 56983905

IUPAC5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(COc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H9N3O5/c15-10-7(5-12-11(16)13-10)6-19-9-4-2-1-3-8(9)14(17)18/h1-5H,6H2,(H2,12,13,15,16)
InChIKeyVFACMENUTKWVHG-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.55
Rot. Bonds4

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

5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 56983905) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
PubChem CID56983905
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(COc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H9N3O5/c15-10-7(5-12-11(16)13-10)6-19-9-4-2-1-3-8(9)14(17)18/h1-5H,6H2,(H2,12,13,15,16)
InChIKeyVFACMENUTKWVHG-UHFFFAOYSA-N
XLogP0.55
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
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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Related Compounds

6-amino-5-[(2-nitrophenoxy)methyl]-1H-pyrimidin-2-one
CID 57009311
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CID 139940652
2-bromo-4-chloro-1-[(2-nitrophenoxy)methyl]benzene
CID 125465496
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
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CID 135823962
2-(2-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 7503641
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione (CID 56983905) is 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(COc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VFACMENUTKWVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-10-7(5-12-11(16)13-10)6-19-9-4-2-1-3-8(9)14(17)18/h1-5H,6H2,(H2,12,13,15,16).
What are the key properties of 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione?
5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 263.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56983905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).