6-methyl-5-nitro-1-propylpyrimidine-2,4-dione

C8H11N3O4 — CID 22060110

IUPAC6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-3-4-10-5(2)6(11(14)15)7(12)9-8(10)13/h3-4H2,1-2H3,(H,9,12,13)
InChIKeyOQAMJFLAERXUSU-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.16
Rot. Bonds3

About 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione

6-methyl-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 22060110) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID22060110
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name6-methyl-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-3-4-10-5(2)6(11(14)15)7(12)9-8(10)13/h3-4H2,1-2H3,(H,9,12,13)
InChIKeyOQAMJFLAERXUSU-UHFFFAOYSA-N
XLogP0.16
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.16
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 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione (CID 22060110) is 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(C)c([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is OQAMJFLAERXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-4-10-5(2)6(11(14)15)7(12)9-8(10)13/h3-4H2,1-2H3,(H,9,12,13).
What are the key properties of 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione?
6-methyl-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 22060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).