4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C19H16BrNO2 — CID 2854269

IUPAC4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C19H16BrNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)
InChIKeyCUIOJCKYAHLGCJ-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.97
Rot. Bonds2

About 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 2854269) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID2854269
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C19H16BrNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)
InChIKeyCUIOJCKYAHLGCJ-UHFFFAOYSA-N
XLogP4.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.97
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

(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
(3aS,4S,9bS)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11870773
[(3aS,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
CID 40806854
4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236620
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11863471
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
(3aS,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901141
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
(3aS,4R,9bR)-4-(3-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6554197

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 2854269) is 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is CUIOJCKYAHLGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23).
What are the key properties of 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 2854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).