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

C14H8N4O4 — CID 169330386

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H8N4O4/c15-5-6-2-1-3-8(19)11(6)18-9(20)4-7-10(12(18)16)14(22)17-13(7)21/h1-4,19H,16H2,(H,17,21,22)
InChIKeyTWLTWXKJUOXOAV-UHFFFAOYSA-N
MW296.24 g/mol
LogP-0.12
Rot. Bonds1

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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile (PubChem CID 169330386) has the molecular formula C14H8N4O4 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
PubChem CID169330386
Molecular FormulaC14H8N4O4
Molecular Weight296.24 g/mol
Exact Mass296.05
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H8N4O4/c15-5-6-2-1-3-8(19)11(6)18-9(20)4-7-10(12(18)16)14(22)17-13(7)21/h1-4,19H,16H2,(H,17,21,22)
InChIKeyTWLTWXKJUOXOAV-UHFFFAOYSA-N
XLogP-0.12
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-bromo-5-fluorobenzonitrile
CID 169331383
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316
3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
CID 169330096
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-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
CID 169329692
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile (CID 169330386) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile is N#Cc1cccc(O)c1-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)-3-hydroxybenzonitrile?
The InChIKey is TWLTWXKJUOXOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4/c15-5-6-2-1-3-8(19)11(6)18-9(20)4-7-10(12(18)16)14(22)17-13(7)21/h1-4,19H,16H2,(H,17,21,22).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile has a molecular weight of 296.24 g/mol, XLogP of -0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 7 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)-3-hydroxybenzonitrile is sourced from PubChem (CID 169330386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).