3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one

C13H15BrN2O — CID 150825455

IUPAC3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1C(Br)c2ncccc2N1C1CCCCC1
InChIInChI=1S/C13H15BrN2O/c14-11-12-10(7-4-8-15-12)16(13(11)17)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2
InChIKeyKKVDJUVOMLBWTB-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.20
Rot. Bonds1

About 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one

3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 150825455) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID150825455
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1C(Br)c2ncccc2N1C1CCCCC1
InChIInChI=1S/C13H15BrN2O/c14-11-12-10(7-4-8-15-12)16(13(11)17)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2
InChIKeyKKVDJUVOMLBWTB-UHFFFAOYSA-N
XLogP3.20
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one (CID 150825455) is 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1C(Br)c2ncccc2N1C1CCCCC1.
What is the InChIKey of 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is KKVDJUVOMLBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-11-12-10(7-4-8-15-12)16(13(11)17)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2.
What are the key properties of 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one?
3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 295.18 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-cyclohexyl-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 150825455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).