3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid

C15H18N2O4 — CID 67066254

IUPAC3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)10-6-9(13(19)20)7-11(8-10)17-5-4-12(18)16-14(17)21/h6-8H,4-5H2,1-3H3,(H,19,20)(H,16,18,21)
InChIKeyQTPOVKROYDLLKL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.13
Rot. Bonds2

About 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid

3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid (PubChem CID 67066254) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
PubChem CID67066254
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)10-6-9(13(19)20)7-11(8-10)17-5-4-12(18)16-14(17)21/h6-8H,4-5H2,1-3H3,(H,19,20)(H,16,18,21)
InChIKeyQTPOVKROYDLLKL-UHFFFAOYSA-N
XLogP2.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid?
The IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid (CID 67066254) is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid?
The canonical SMILES for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid is CC(C)(C)c1cc(C(=O)O)cc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid?
The InChIKey is QTPOVKROYDLLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)10-6-9(13(19)20)7-11(8-10)17-5-4-12(18)16-14(17)21/h6-8H,4-5H2,1-3H3,(H,19,20)(H,16,18,21).
What are the key properties of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid?
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid is sourced from PubChem (CID 67066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).