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

C20H16ClNO3 — CID 2878129

IUPAC6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Cl)cc2c1NC(C(=O)O)C1CC=CC21
InChIInChI=1S/C20H16ClNO3/c21-12-9-15-13-7-4-8-14(13)18(20(24)25)22-17(15)16(10-12)19(23)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,22H,8H2,(H,24,25)
InChIKeyHMYBOJRMGBRYMD-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.11
Rot. Bonds3

About 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 2878129) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID2878129
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Cl)cc2c1NC(C(=O)O)C1CC=CC21
InChIInChI=1S/C20H16ClNO3/c21-12-9-15-13-7-4-8-14(13)18(20(24)25)22-17(15)16(10-12)19(23)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,22H,8H2,(H,24,25)
InChIKeyHMYBOJRMGBRYMD-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 2878129) is 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(c1ccccc1)c1cc(Cl)cc2c1NC(C(=O)O)C1CC=CC21.
What is the InChIKey of 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is HMYBOJRMGBRYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-12-9-15-13-7-4-8-14(13)18(20(24)25)22-17(15)16(10-12)19(23)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,22H,8H2,(H,24,25).
What are the key properties of 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 2878129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).