5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one

C7H9N3O4 — CID 22537292

IUPAC5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one
SMILESCC(C)Oc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4(2)14-7-5(10(12)13)6(11)8-3-9-7/h3-4H,1-2H3,(H,8,9,11)
InChIKeyVFHYXDLUBFIACS-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.47
Rot. Bonds3

About 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one

5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 22537292) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one
PubChem CID22537292
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one
SMILESCC(C)Oc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4(2)14-7-5(10(12)13)6(11)8-3-9-7/h3-4H,1-2H3,(H,8,9,11)
InChIKeyVFHYXDLUBFIACS-UHFFFAOYSA-N
XLogP0.47
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.47
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-4-propan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one (CID 22537292) is 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one is CC(C)Oc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is VFHYXDLUBFIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(2)14-7-5(10(12)13)6(11)8-3-9-7/h3-4H,1-2H3,(H,8,9,11).
What are the key properties of 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one?
5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 199.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-propan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 22537292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).