6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione

C12H11N3O4 — CID 141029191

IUPAC6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione
SMILESCCc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-2-9-10(15(18)19)11(16)13-12(17)14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,16,17)
InChIKeyRHSCKFUIPIRJNV-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.00
Rot. Bonds3

About 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione

6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione (PubChem CID 141029191) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione
PubChem CID141029191
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione
SMILESCCc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-2-9-10(15(18)19)11(16)13-12(17)14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,16,17)
InChIKeyRHSCKFUIPIRJNV-UHFFFAOYSA-N
XLogP1.00
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.00
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-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione (CID 141029191) is 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione is CCc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione?
The InChIKey is RHSCKFUIPIRJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-9-10(15(18)19)11(16)13-12(17)14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,16,17).
What are the key properties of 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione?
6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione has a molecular weight of 261.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-nitro-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 141029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).