5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione

C7H9N3O4 — CID 21445092

IUPAC5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-3(2)4-5(10(13)14)6(11)9-7(12)8-4/h3H,1-2H3,(H2,8,9,11,12)
InChIKeyPVZYYMYZWPILOC-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.09
Rot. Bonds2

About 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione

5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 21445092) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID21445092
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-3(2)4-5(10(13)14)6(11)9-7(12)8-4/h3H,1-2H3,(H2,8,9,11,12)
InChIKeyPVZYYMYZWPILOC-UHFFFAOYSA-N
XLogP0.09
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.09
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-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione (CID 21445092) is 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is PVZYYMYZWPILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-3(2)4-5(10(13)14)6(11)9-7(12)8-4/h3H,1-2H3,(H2,8,9,11,12).
What are the key properties of 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione?
5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 199.17 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21445092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).