8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C13H12BrNO2 — CID 3136927

IUPAC8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIInChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
InChIKeyREGZZMYIDMVSBE-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.99
Rot. Bonds1

About 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 3136927) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID3136927
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIInChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
InChIKeyREGZZMYIDMVSBE-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3124342
8-Methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
2-Bromo-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
CID 2859016
6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3439114
6-(Trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 617227
1,2,3,4-Tetrahydroquinoline-2-carboxylic acid
CID 12877794
8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2858699
(3aR,4S,9bS)-ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 2975117
6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 4715351
8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3707522
6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 4715352
6-Bromo-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid methyl ester
CID 2757185

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 3136927) is 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12.
What is the InChIKey of 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is REGZZMYIDMVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17).
What are the key properties of 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 3136927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).