7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride

C13H9ClN4O3 — CID 20674189

IUPAC7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C(=O)Cl
InChIInChI=1S/C13H9ClN4O3/c1-5-3-7-8(4-6(5)10(14)19)18(2)11-9(15-7)12(20)17-13(21)16-11/h3-4H,1-2H3,(H,17,20,21)
InChIKeyWFTFWZXMGPVSTN-UHFFFAOYSA-N
MW304.69 g/mol
LogP0.81
Rot. Bonds1

About 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride

7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride (PubChem CID 20674189) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride.

Molecular Properties

Compound Name7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride
PubChem CID20674189
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C(=O)Cl
InChIInChI=1S/C13H9ClN4O3/c1-5-3-7-8(4-6(5)10(14)19)18(2)11-9(15-7)12(20)17-13(21)16-11/h3-4H,1-2H3,(H,17,20,21)
InChIKeyWFTFWZXMGPVSTN-UHFFFAOYSA-N
XLogP0.81
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8,10-dimethylbenzo[g]pteridine-2,4-dione
CID 102212998
8-methanidyl-7,10-dimethylbenzo[g]pteridine-2,4-dione;tungsten
CID 59963690
8,10-dimethylbenzo[g]pteridine-2,4-dione
CID 10490335
8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione
CID 14586353
7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one
CID 102221390
7,8,10-trimethylpyrido[3,2-g]pteridine-2,4-dione
CID 102221386
7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione
CID 23529088
8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane
CID 157246364
methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
CID 88899592
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136

Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride?
The IUPAC name of 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride (CID 20674189) is 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride.
What is the SMILES notation for 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride?
The canonical SMILES for 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C(=O)Cl.
What is the InChIKey of 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride?
The InChIKey is WFTFWZXMGPVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c1-5-3-7-8(4-6(5)10(14)19)18(2)11-9(15-7)12(20)17-13(21)16-11/h3-4H,1-2H3,(H,17,20,21).
What are the key properties of 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride?
7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride has a molecular weight of 304.69 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride is sourced from PubChem (CID 20674189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).