4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one

C14H17BrN2O2 — CID 166108993

IUPAC4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CCCCO2)c2nccc(Br)c21
InChIInChI=1S/C14H17BrN2O2/c1-14(2)11-9(15)6-7-16-12(11)17(13(14)18)10-5-3-4-8-19-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyVNJBHXDGRUJRKM-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.99
Rot. Bonds1

About 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one

4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one (PubChem CID 166108993) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one
PubChem CID166108993
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CCCCO2)c2nccc(Br)c21
InChIInChI=1S/C14H17BrN2O2/c1-14(2)11-9(15)6-7-16-12(11)17(13(14)18)10-5-3-4-8-19-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyVNJBHXDGRUJRKM-UHFFFAOYSA-N
XLogP2.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one (CID 166108993) is 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one is CC1(C)C(=O)N(C2CCCCO2)c2nccc(Br)c21.
What is the InChIKey of 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is VNJBHXDGRUJRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2)11-9(15)6-7-16-12(11)17(13(14)18)10-5-3-4-8-19-10/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one?
4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3-dimethyl-1-(oxan-2-yl)pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 166108993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).