7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

C17H10BrN3O4 — CID 6096793

IUPAC7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cccc(Br)c3)c(=O)c12
InChIInChI=1S/C17H10BrN3O4/c18-9-3-1-2-8(6-9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-4-5-20-13/h1-6,19-20H,7H2
InChIKeyVUGZSCNWSXTCFQ-UHFFFAOYSA-N
MW400.19 g/mol
LogP1.14
Rot. Bonds2

About 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (PubChem CID 6096793) has the molecular formula C17H10BrN3O4 and a molecular weight of 400.19 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
PubChem CID6096793
Molecular FormulaC17H10BrN3O4
Molecular Weight400.19 g/mol
Exact Mass398.99
IUPAC Name7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cccc(Br)c3)c(=O)c12
InChIInChI=1S/C17H10BrN3O4/c18-9-3-1-2-8(6-9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-4-5-20-13/h1-6,19-20H,7H2
InChIKeyVUGZSCNWSXTCFQ-UHFFFAOYSA-N
XLogP1.14
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
3-[(3-bromophenyl)methyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 112707458
1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319537
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
[2-methyl-1-[4-[(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)methyl]phenyl]propan-2-yl] carbamate
CID 150841440
3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
CID 166190063
4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 103995330
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 66328937

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (CID 6096793) is 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cccc(Br)c3)c(=O)c12.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The InChIKey is VUGZSCNWSXTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O4/c18-9-3-1-2-8(6-9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-4-5-20-13/h1-6,19-20H,7H2.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone has a molecular weight of 400.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is sourced from PubChem (CID 6096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).