ethyl 3-(3-oxodiazinan-1-yl)benzoate

C13H16N2O3 — CID 15056522

IUPACethyl 3-(3-oxodiazinan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCC(=O)N2)c1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-3-6-11(9-10)15-8-4-7-12(16)14-15/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16)
InChIKeyNCUJWTRDJLHPPD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.49
Rot. Bonds3

About ethyl 3-(3-oxodiazinan-1-yl)benzoate

ethyl 3-(3-oxodiazinan-1-yl)benzoate (PubChem CID 15056522) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 3-(3-oxodiazinan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-oxodiazinan-1-yl)benzoate
PubChem CID15056522
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 3-(3-oxodiazinan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCC(=O)N2)c1
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-3-6-11(9-10)15-8-4-7-12(16)14-15/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16)
InChIKeyNCUJWTRDJLHPPD-UHFFFAOYSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxodiazinan-1-yl)benzoate?
The IUPAC name of ethyl 3-(3-oxodiazinan-1-yl)benzoate (CID 15056522) is ethyl 3-(3-oxodiazinan-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(3-oxodiazinan-1-yl)benzoate?
The canonical SMILES for ethyl 3-(3-oxodiazinan-1-yl)benzoate is CCOC(=O)c1cccc(N2CCCC(=O)N2)c1.
What is the InChIKey of ethyl 3-(3-oxodiazinan-1-yl)benzoate?
The InChIKey is NCUJWTRDJLHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13(17)10-5-3-6-11(9-10)15-8-4-7-12(16)14-15/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(3-oxodiazinan-1-yl)benzoate?
ethyl 3-(3-oxodiazinan-1-yl)benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxodiazinan-1-yl)benzoate is sourced from PubChem (CID 15056522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).