8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione

C13H9BrN4O3 — CID 14586353

IUPAC8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione
SMILESCn1c2nc(=O)[nH]c(=O)c-2nc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C13H9BrN4O3/c1-18-8-4-6(9(19)5-14)2-3-7(8)15-10-11(18)16-13(21)17-12(10)20/h2-4H,5H2,1H3,(H,17,20,21)
InChIKeyIAGIZEYFFIXYGL-UHFFFAOYSA-N
MW349.14 g/mol
LogP0.70
Rot. Bonds2

About 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione

8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione (PubChem CID 14586353) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione
PubChem CID14586353
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione
SMILESCn1c2nc(=O)[nH]c(=O)c-2nc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C13H9BrN4O3/c1-18-8-4-6(9(19)5-14)2-3-7(8)15-10-11(18)16-13(21)17-12(10)20/h2-4H,5H2,1H3,(H,17,20,21)
InChIKeyIAGIZEYFFIXYGL-UHFFFAOYSA-N
XLogP0.70
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione (CID 14586353) is 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione is Cn1c2nc(=O)[nH]c(=O)c-2nc2ccc(C(=O)CBr)cc21.
What is the InChIKey of 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione?
The InChIKey is IAGIZEYFFIXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c1-18-8-4-6(9(19)5-14)2-3-7(8)15-10-11(18)16-13(21)17-12(10)20/h2-4H,5H2,1H3,(H,17,20,21).
What are the key properties of 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione?
8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione has a molecular weight of 349.14 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 14586353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).