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

C19H15ClN2O4 — CID 2873342

IUPAC4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C19H15ClN2O4/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-15(22(25)26)9-8-14(19(23)24)18(16)21-17/h1-2,4-9,12-13,17,21H,3H2,(H,23,24)
InChIKeyDNBJCVYANBEAGR-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.77
Rot. Bonds3

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

4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 2873342) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID2873342
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C19H15ClN2O4/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-15(22(25)26)9-8-14(19(23)24)18(16)21-17/h1-2,4-9,12-13,17,21H,3H2,(H,23,24)
InChIKeyDNBJCVYANBEAGR-UHFFFAOYSA-N
XLogP4.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2872805
4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771382
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771379
4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854305
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771380
4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854262
(3as,4r,9br)-9-Nitro-3a,4,5,9b-Tetrahydro-3h-Cyclopenta[c]quinoline-4,6-Dicarboxylic Acid
CID 778870
9-nitro-4-{4-nitrophenyl}-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
4-(2-Nitrophenyl)-3H,3AH,4H,5H,9BH-cyclopenta[C]quinoline-6-carboxylic acid
CID 4232777
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3694233
4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3846501
(3aS,4S,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1354152

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 2873342) is 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc(Cl)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is DNBJCVYANBEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-15(22(25)26)9-8-14(19(23)24)18(16)21-17/h1-2,4-9,12-13,17,21H,3H2,(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 2873342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).