3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione

C9H12BrN3O4 — CID 63799747

IUPAC3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O
InChIInChI=1S/C9H12BrN3O4/c1-2-4-11-6-7(13(16)17)8(14)12(5-3-10)9(11)15/h6H,2-5H2,1H3
InChIKeyADRPXJLHQSYCHY-UHFFFAOYSA-N
MW306.12 g/mol
LogP0.72
Rot. Bonds5

About 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione

3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 63799747) has the molecular formula C9H12BrN3O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID63799747
Molecular FormulaC9H12BrN3O4
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O
InChIInChI=1S/C9H12BrN3O4/c1-2-4-11-6-7(13(16)17)8(14)12(5-3-10)9(11)15/h6H,2-5H2,1H3
InChIKeyADRPXJLHQSYCHY-UHFFFAOYSA-N
XLogP0.72
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione (CID 63799747) is 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O.
What is the InChIKey of 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is ADRPXJLHQSYCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4/c1-2-4-11-6-7(13(16)17)8(14)12(5-3-10)9(11)15/h6H,2-5H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 306.12 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63799747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).