3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile

C14H7N3O2 — CID 63303535

IUPAC3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)c3ccncc3C2=O)c1
InChIInChI=1S/C14H7N3O2/c15-7-9-2-1-3-10(6-9)17-13(18)11-4-5-16-8-12(11)14(17)19/h1-6,8H
InChIKeyVEFRIYICXFXLLP-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.75
Rot. Bonds1

About 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile

3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile (PubChem CID 63303535) has the molecular formula C14H7N3O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
PubChem CID63303535
Molecular FormulaC14H7N3O2
Molecular Weight249.23 g/mol
Exact Mass249.05
IUPAC Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)c3ccncc3C2=O)c1
InChIInChI=1S/C14H7N3O2/c15-7-9-2-1-3-10(6-9)17-13(18)11-4-5-16-8-12(11)14(17)19/h1-6,8H
InChIKeyVEFRIYICXFXLLP-UHFFFAOYSA-N
XLogP1.75
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-pyridin-3-yltriazol-1-yl)benzonitrile
CID 46174400
2-(4-chlorophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 710862
2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 79767536
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
5-ethynyl-2-(3-ethynylphenyl)isoindole-1,3-dione
CID 71428654
5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 79503108
2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 115296041
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
3-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzonitrile
CID 168517158
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
CID 12569263

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile (CID 63303535) is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile is N#Cc1cccc(N2C(=O)c3ccncc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile?
The InChIKey is VEFRIYICXFXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O2/c15-7-9-2-1-3-10(6-9)17-13(18)11-4-5-16-8-12(11)14(17)19/h1-6,8H.
What are the key properties of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile?
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile has a molecular weight of 249.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 63303535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).