2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone

C13H17NO — CID 131208754

IUPAC2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)C1CC2CCC1CC2
InChIInChI=1S/C13H17NO/c15-13(12-2-1-7-14-12)11-8-9-3-5-10(11)6-4-9/h1-2,7,9-11,14H,3-6,8H2
InChIKeyGGUKZCZBLOTYEM-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.02
Rot. Bonds2

About 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone

2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone (PubChem CID 131208754) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone
PubChem CID131208754
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)C1CC2CCC1CC2
InChIInChI=1S/C13H17NO/c15-13(12-2-1-7-14-12)11-8-9-3-5-10(11)6-4-9/h1-2,7,9-11,14H,3-6,8H2
InChIKeyGGUKZCZBLOTYEM-UHFFFAOYSA-N
XLogP3.02
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone (CID 131208754) is 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)C1CC2CCC1CC2.
What is the InChIKey of 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone?
The InChIKey is GGUKZCZBLOTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13(12-2-1-7-14-12)11-8-9-3-5-10(11)6-4-9/h1-2,7,9-11,14H,3-6,8H2.
What are the key properties of 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone?
2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone has a molecular weight of 203.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 131208754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).