ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate

C16H21N3O5 — CID 122196185

IUPACethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-5-24-14(20)16(3)10(2)17-15(21)18(4)13(16)11-8-6-7-9-12(11)19(22)23/h6-10,13H,5H2,1-4H3,(H,17,21)
InChIKeyBSZGFCFZNCTKHJ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate

ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 122196185) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID122196185
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-5-24-14(20)16(3)10(2)17-15(21)18(4)13(16)11-8-6-7-9-12(11)19(22)23/h6-10,13H,5H2,1-4H3,(H,17,21)
InChIKeyBSZGFCFZNCTKHJ-UHFFFAOYSA-N
XLogP2.25
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.25
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 ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 122196185) is ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is BSZGFCFZNCTKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-5-24-14(20)16(3)10(2)17-15(21)18(4)13(16)11-8-6-7-9-12(11)19(22)23/h6-10,13H,5H2,1-4H3,(H,17,21).
What are the key properties of ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 122196185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).