4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C15H10F2N4O6 — CID 169330525

IUPAC4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1OCC(F)F)C(=O)NC2=O
InChIInChI=1S/C15H10F2N4O6/c16-10(17)5-27-9-2-1-6(21(25)26)3-8(9)20-11(22)4-7-12(13(20)18)15(24)19-14(7)23/h1-4,10H,5,18H2,(H,19,23,24)
InChIKeyQMLVLLMCOKMFPS-UHFFFAOYSA-N
MW380.26 g/mol
LogP0.86
Rot. Bonds5

About 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330525) has the molecular formula C15H10F2N4O6 and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330525
Molecular FormulaC15H10F2N4O6
Molecular Weight380.26 g/mol
Exact Mass380.06
IUPAC Name4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1OCC(F)F)C(=O)NC2=O
InChIInChI=1S/C15H10F2N4O6/c16-10(17)5-27-9-2-1-6(21(25)26)3-8(9)20-11(22)4-7-12(13(20)18)15(24)19-14(7)23/h1-4,10H,5,18H2,(H,19,23,24)
InChIKeyQMLVLLMCOKMFPS-UHFFFAOYSA-N
XLogP0.86
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
4-amino-5-(2-ethoxy-5-iodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330744
4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329987
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330525) is 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1OCC(F)F)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is QMLVLLMCOKMFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O6/c16-10(17)5-27-9-2-1-6(21(25)26)3-8(9)20-11(22)4-7-12(13(20)18)15(24)19-14(7)23/h1-4,10H,5,18H2,(H,19,23,24).
What are the key properties of 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 380.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).