2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile

C14H6BrFN4O3 — CID 169331383

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Br)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H6BrFN4O3/c15-7-3-9(5(4-17)1-8(7)16)20-10(21)2-6-11(12(20)18)14(23)19-13(6)22/h1-3H,18H2,(H,19,22,23)
InChIKeyWBQQXRRDQYCZLE-UHFFFAOYSA-N
MW377.13 g/mol
LogP1.08
Rot. Bonds1

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile (PubChem CID 169331383) has the molecular formula C14H6BrFN4O3 and a molecular weight of 377.13 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
PubChem CID169331383
Molecular FormulaC14H6BrFN4O3
Molecular Weight377.13 g/mol
Exact Mass375.96
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Br)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H6BrFN4O3/c15-7-3-9(5(4-17)1-8(7)16)20-10(21)2-6-11(12(20)18)14(23)19-13(6)22/h1-3H,18H2,(H,19,22,23)
InChIKeyWBQQXRRDQYCZLE-UHFFFAOYSA-N
XLogP1.08
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
CID 169330728
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile (CID 169331383) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile is N#Cc1cc(F)c(Br)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile?
The InChIKey is WBQQXRRDQYCZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrFN4O3/c15-7-3-9(5(4-17)1-8(7)16)20-10(21)2-6-11(12(20)18)14(23)19-13(6)22/h1-3H,18H2,(H,19,22,23).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile has a molecular weight of 377.13 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile is sourced from PubChem (CID 169331383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).