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

C15H9N3O3 — CID 63303620

IUPAC2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C15H9N3O3/c16-6-8-21-13-4-2-1-3-12(13)18-14(19)10-5-7-17-9-11(10)15(18)20/h1-5,7,9H,8H2
InChIKeyWQESYPONQIAAND-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.78
Rot. Bonds3

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

2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile (PubChem CID 63303620) has the molecular formula C15H9N3O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile
PubChem CID63303620
Molecular FormulaC15H9N3O3
Molecular Weight279.26 g/mol
Exact Mass279.06
IUPAC Name2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C15H9N3O3/c16-6-8-21-13-4-2-1-3-12(13)18-14(19)10-5-7-17-9-11(10)15(18)20/h1-5,7,9H,8H2
InChIKeyWQESYPONQIAAND-UHFFFAOYSA-N
XLogP1.78
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile
CID 43369791
2-[2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303967
2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetonitrile
CID 43369792
2-(2-acetylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 79671111
2-(2,4-dimethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 20930738
2-(3-amino-4-pyridinyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303443
2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
CID 168516856
2-[4-(aminomethyl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 104848478
2-(4-bromonaphthalen-1-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 134087633
2-(3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 20930750
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
CID 63303535
5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 79503108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile (CID 63303620) is 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile is N#CCOc1ccccc1N1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile?
The InChIKey is WQESYPONQIAAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3/c16-6-8-21-13-4-2-1-3-12(13)18-14(19)10-5-7-17-9-11(10)15(18)20/h1-5,7,9H,8H2.
What are the key properties of 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile?
2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile has a molecular weight of 279.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 63303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).