3-ethyl-5-nitro-1H-pyrimidine-2,4-dione

C6H7N3O4 — CID 55253382

IUPAC3-ethyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C6H7N3O4/c1-2-8-5(10)4(9(12)13)3-7-6(8)11/h3H,2H2,1H3,(H,7,11)
InChIKeyWVBQMQWBLCDIAW-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.54
Rot. Bonds2

About 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione

3-ethyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 55253382) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID55253382
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name3-ethyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C6H7N3O4/c1-2-8-5(10)4(9(12)13)3-7-6(8)11/h3H,2H2,1H3,(H,7,11)
InChIKeyWVBQMQWBLCDIAW-UHFFFAOYSA-N
XLogP-0.54
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.54
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'}

Analyze 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione (CID 55253382) is 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione is CCn1c(=O)[nH]cc([N+](=O)[O-])c1=O.
What is the InChIKey of 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is WVBQMQWBLCDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-8-5(10)4(9(12)13)3-7-6(8)11/h3H,2H2,1H3,(H,7,11).
What are the key properties of 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione?
3-ethyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 185.14 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 55253382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).