3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid

C12H12N2O4 — CID 139534352

IUPAC3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C12H12N2O4/c1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyNXRZIUASGSMTJJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.14
Rot. Bonds2

About 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid

3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid (PubChem CID 139534352) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
PubChem CID139534352
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C12H12N2O4/c1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyNXRZIUASGSMTJJ-UHFFFAOYSA-N
XLogP1.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid (CID 139534352) is 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The InChIKey is NXRZIUASGSMTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 139534352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).