1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

C13H15NO2 — CID 71117547

IUPAC1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)N1C2CC=CC=C2C=C2CCCC21
InChIInChI=1S/C13H15NO2/c15-13(16)14-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h1-2,4,8,11-12H,3,5-7H2,(H,15,16)
InChIKeyJUDUYFAZXWTMRQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.71
Rot. Bonds

About 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (PubChem CID 71117547) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
PubChem CID71117547
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)N1C2CC=CC=C2C=C2CCCC21
InChIInChI=1S/C13H15NO2/c15-13(16)14-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h1-2,4,8,11-12H,3,5-7H2,(H,15,16)
InChIKeyJUDUYFAZXWTMRQ-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The IUPAC name of 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (CID 71117547) is 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.
What is the SMILES notation for 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The canonical SMILES for 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is O=C(O)N1C2CC=CC=C2C=C2CCCC21.
What is the InChIKey of 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The InChIKey is JUDUYFAZXWTMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)14-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h1-2,4,8,11-12H,3,5-7H2,(H,15,16).
What are the key properties of 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4a,5-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is sourced from PubChem (CID 71117547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).