3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C7H5ClN2O — CID 76848612

IUPAC3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2ncc(Cl)cc21
InChIInChI=1S/C7H5ClN2O/c8-4-1-5-6(9-2-4)3-10-7(5)11/h1-2H,3H2,(H,10,11)
InChIKeyDEIJFACUGWLVHU-UHFFFAOYSA-N
MW168.58 g/mol
LogP0.98
Rot. Bonds

About 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 76848612) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID76848612
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2ncc(Cl)cc21
InChIInChI=1S/C7H5ClN2O/c8-4-1-5-6(9-2-4)3-10-7(5)11/h1-2H,3H2,(H,10,11)
InChIKeyDEIJFACUGWLVHU-UHFFFAOYSA-N
XLogP0.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 76848612) is 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2ncc(Cl)cc21.
What is the InChIKey of 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DEIJFACUGWLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c8-4-1-5-6(9-2-4)3-10-7(5)11/h1-2H,3H2,(H,10,11).
What are the key properties of 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 168.58 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 76848612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).