5-nitro-1-propan-2-ylpyrimidine-2,4-dione

C7H9N3O4 — CID 23390055

IUPAC5-nitro-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(11)8-7(9)12/h3-4H,1-2H3,(H,8,11,12)
InChIKeyIUFAFLSKUQGKQR-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.03
Rot. Bonds2

About 5-nitro-1-propan-2-ylpyrimidine-2,4-dione

5-nitro-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 23390055) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 5-nitro-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-propan-2-ylpyrimidine-2,4-dione
PubChem CID23390055
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name5-nitro-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(11)8-7(9)12/h3-4H,1-2H3,(H,8,11,12)
InChIKeyIUFAFLSKUQGKQR-UHFFFAOYSA-N
XLogP0.03
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.03
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 5-nitro-1-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-propan-2-ylpyrimidine-2,4-dione (CID 23390055) is 5-nitro-1-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-propan-2-ylpyrimidine-2,4-dione is CC(C)n1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 5-nitro-1-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is IUFAFLSKUQGKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(11)8-7(9)12/h3-4H,1-2H3,(H,8,11,12).
What are the key properties of 5-nitro-1-propan-2-ylpyrimidine-2,4-dione?
5-nitro-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 199.17 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 23390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).