2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid

C15H13N3O4 — CID 82045566

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
SMILESCn1c(=O)c2cn(-c3ccccc3C(=O)O)cc2n(C)c1=O
InChIInChI=1S/C15H13N3O4/c1-16-12-8-18(7-10(12)13(19)17(2)15(16)22)11-6-4-3-5-9(11)14(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyKJUXLUNZEMUOMA-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.73
Rot. Bonds2

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid (PubChem CID 82045566) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
PubChem CID82045566
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
SMILESCn1c(=O)c2cn(-c3ccccc3C(=O)O)cc2n(C)c1=O
InChIInChI=1S/C15H13N3O4/c1-16-12-8-18(7-10(12)13(19)17(2)15(16)22)11-6-4-3-5-9(11)14(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyKJUXLUNZEMUOMA-UHFFFAOYSA-N
XLogP0.73
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid (CID 82045566) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid is Cn1c(=O)c2cn(-c3ccccc3C(=O)O)cc2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is KJUXLUNZEMUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-16-12-8-18(7-10(12)13(19)17(2)15(16)22)11-6-4-3-5-9(11)14(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 82045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).