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

C10H7N3O2 — CID 63303659

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H7N3O2/c1-6(4-11)13-9(14)7-2-3-12-5-8(7)10(13)15/h2-3,5-6H,1H3
InChIKeyODUSHTZXVTVVPZ-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.59
Rot. Bonds1

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

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile (PubChem CID 63303659) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile
PubChem CID63303659
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H7N3O2/c1-6(4-11)13-9(14)7-2-3-12-5-8(7)10(13)15/h2-3,5-6H,1H3
InChIKeyODUSHTZXVTVVPZ-UHFFFAOYSA-N
XLogP0.59
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.59
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

2-[1-(4-hydroxyphenyl)ethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 70152925
5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 79503108
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile
CID 55204796
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63644472
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methoxypropanoic acid
CID 81078048
2-(2-chloroethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 71670235
1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
CID 63303747
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
CID 63303535
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
CID 55029145
2-(1-amino-2,4-dimethylpentan-2-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 115310335
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CID 64700768

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile (CID 63303659) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile is CC(C#N)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile?
The InChIKey is ODUSHTZXVTVVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-6(4-11)13-9(14)7-2-3-12-5-8(7)10(13)15/h2-3,5-6H,1H3.
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile has a molecular weight of 201.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanenitrile is sourced from PubChem (CID 63303659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).