8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione

C13H11N4O3+ — CID 91380548

IUPAC8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione
SMILES[CH2+]COc1ccc2nc3c(=O)n(C)c(=O)[nH]c3nc2c1
InChIInChI=1S/C13H10N4O3/c1-3-20-7-4-5-8-9(6-7)15-11-10(14-8)12(18)17(2)13(19)16-11/h4-6H,1,3H2,2H3/p+1
InChIKeyMVXVRPOTWZHCRK-UHFFFAOYSA-O
MW271.26 g/mol
LogP0.38
Rot. Bonds2

About 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione

8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione (PubChem CID 91380548) has the molecular formula C13H11N4O3+ and a molecular weight of 271.26 g/mol. Its IUPAC name is 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione
PubChem CID91380548
Molecular FormulaC13H11N4O3+
Molecular Weight271.26 g/mol
Exact Mass271.08
IUPAC Name8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione
SMILES[CH2+]COc1ccc2nc3c(=O)n(C)c(=O)[nH]c3nc2c1
InChIInChI=1S/C13H10N4O3/c1-3-20-7-4-5-8-9(6-7)15-11-10(14-8)12(18)17(2)13(19)16-11/h4-6H,1,3H2,2H3/p+1
InChIKeyMVXVRPOTWZHCRK-UHFFFAOYSA-O
XLogP0.38
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione (CID 91380548) is 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione is [CH2+]COc1ccc2nc3c(=O)n(C)c(=O)[nH]c3nc2c1.
What is the InChIKey of 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione?
The InChIKey is MVXVRPOTWZHCRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N4O3/c1-3-20-7-4-5-8-9(6-7)15-11-10(14-8)12(18)17(2)13(19)16-11/h4-6H,1,3H2,2H3/p+1.
What are the key properties of 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione?
8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione has a molecular weight of 271.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3-methyl-1H-benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91380548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).