1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione

C8H11N3O6 — CID 66223217

IUPAC1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
SMILESCOC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OC
InChIInChI=1S/C8H11N3O6/c1-16-6(17-2)4-10-3-5(11(14)15)7(12)9-8(10)13/h3,6H,4H2,1-2H3,(H,9,12,13)
InChIKeyBCBVYLQKBGHZOO-UHFFFAOYSA-N
MW245.19 g/mol
LogP-0.94
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione

1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 66223217) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
PubChem CID66223217
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
SMILESCOC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OC
InChIInChI=1S/C8H11N3O6/c1-16-6(17-2)4-10-3-5(11(14)15)7(12)9-8(10)13/h3,6H,4H2,1-2H3,(H,9,12,13)
InChIKeyBCBVYLQKBGHZOO-UHFFFAOYSA-N
XLogP-0.94
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-dimethoxyethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione (CID 66223217) is 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione is COC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is BCBVYLQKBGHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6/c1-16-6(17-2)4-10-3-5(11(14)15)7(12)9-8(10)13/h3,6H,4H2,1-2H3,(H,9,12,13).
What are the key properties of 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione?
1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 245.19 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 66223217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).