6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione

C12H6N4O4 — CID 154155220

IUPAC6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESO=C1c2nccnc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4/c17-11-9-10(14-5-4-13-9)12(18)15(11)7-2-1-3-8(6-7)16(19)20/h1-6H
InChIKeyDOGFHAALXCUVMB-UHFFFAOYSA-N
MW270.20 g/mol
LogP1.19
Rot. Bonds2

About 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione

6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione (PubChem CID 154155220) has the molecular formula C12H6N4O4 and a molecular weight of 270.20 g/mol. Its IUPAC name is 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
PubChem CID154155220
Molecular FormulaC12H6N4O4
Molecular Weight270.20 g/mol
Exact Mass270.04
IUPAC Name6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESO=C1c2nccnc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O4/c17-11-9-10(14-5-4-13-9)12(18)15(11)7-2-1-3-8(6-7)16(19)20/h1-6H
InChIKeyDOGFHAALXCUVMB-UHFFFAOYSA-N
XLogP1.19
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 46838653
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
1,5-dimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62637979
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione?
The IUPAC name of 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione (CID 154155220) is 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione.
What is the SMILES notation for 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione?
The canonical SMILES for 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione is O=C1c2nccnc2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione?
The InChIKey is DOGFHAALXCUVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O4/c17-11-9-10(14-5-4-13-9)12(18)15(11)7-2-1-3-8(6-7)16(19)20/h1-6H.
What are the key properties of 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione?
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione has a molecular weight of 270.20 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 154155220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).