1-methyl-5-nitropyrimidine-2,4-dione

C5H5N3O4 — CID 2755734

IUPAC1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)
InChIKeyJTVBCXIVJCAUBK-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.02
Rot. Bonds1

About 1-methyl-5-nitropyrimidine-2,4-dione

1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 2755734) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID2755734
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)
InChIKeyJTVBCXIVJCAUBK-UHFFFAOYSA-N
XLogP-1.02
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.02
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 1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-nitropyrimidine-2,4-dione (CID 2755734) is 1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is JTVBCXIVJCAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10).
What are the key properties of 1-methyl-5-nitropyrimidine-2,4-dione?
1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 171.11 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 2755734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).