4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one

C13H12BrN3O3 — CID 158346488

IUPAC4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one
SMILESCC1=C(c2nnc(CO)o2)c2c(Br)cn(C)c(=O)c2C1
InChIInChI=1S/C13H12BrN3O3/c1-6-3-7-11(8(14)4-17(2)13(7)19)10(6)12-16-15-9(5-18)20-12/h4,18H,3,5H2,1-2H3
InChIKeyGRUGZZRYUDSVHK-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.40
Rot. Bonds2

About 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one

4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one (PubChem CID 158346488) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one
PubChem CID158346488
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one
SMILESCC1=C(c2nnc(CO)o2)c2c(Br)cn(C)c(=O)c2C1
InChIInChI=1S/C13H12BrN3O3/c1-6-3-7-11(8(14)4-17(2)13(7)19)10(6)12-16-15-9(5-18)20-12/h4,18H,3,5H2,1-2H3
InChIKeyGRUGZZRYUDSVHK-UHFFFAOYSA-N
XLogP1.40
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one?
The IUPAC name of 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one (CID 158346488) is 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one is CC1=C(c2nnc(CO)o2)c2c(Br)cn(C)c(=O)c2C1.
What is the InChIKey of 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one?
The InChIKey is GRUGZZRYUDSVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-6-3-7-11(8(14)4-17(2)13(7)19)10(6)12-16-15-9(5-18)20-12/h4,18H,3,5H2,1-2H3.
What are the key properties of 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one?
4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one has a molecular weight of 338.16 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 158346488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).