8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid

C12H8N4O4 — CID 5487703

IUPAC8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid
SMILESCc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C(=O)O
InChIInChI=1S/C12H8N4O4/c1-4-2-6-7(3-5(4)11(18)19)13-8-9(14-6)15-12(20)16-10(8)17/h2-3H,1H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyBUKILAJXCZPPQT-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.17
Rot. Bonds1

About 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid

8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid (PubChem CID 5487703) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid
PubChem CID5487703
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid
SMILESCc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C(=O)O
InChIInChI=1S/C12H8N4O4/c1-4-2-6-7(3-5(4)11(18)19)13-8-9(14-6)15-12(20)16-10(8)17/h2-3H,1H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyBUKILAJXCZPPQT-UHFFFAOYSA-N
XLogP0.17
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid?
The IUPAC name of 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid (CID 5487703) is 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid.
What is the SMILES notation for 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid?
The canonical SMILES for 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid is Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C(=O)O.
What is the InChIKey of 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid?
The InChIKey is BUKILAJXCZPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-4-2-6-7(3-5(4)11(18)19)13-8-9(14-6)15-12(20)16-10(8)17/h2-3H,1H3,(H,18,19)(H2,14,15,16,17,20).
What are the key properties of 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid?
8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,4-dioxo-1H-benzo[g]pteridine-7-carboxylic acid is sourced from PubChem (CID 5487703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).