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

C19H16N2O4 — CID 2872805

IUPAC9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccccc1)C1CC=CC21
InChIInChI=1S/C19H16N2O4/c22-19(23)14-9-10-15(21(24)25)16-12-7-4-8-13(12)17(20-18(14)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20H,8H2,(H,22,23)
InChIKeyPGPYRHJVANSWEO-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds3

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

9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 2872805) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID2872805
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccccc1)C1CC=CC21
InChIInChI=1S/C19H16N2O4/c22-19(23)14-9-10-15(21(24)25)16-12-7-4-8-13(12)17(20-18(14)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20H,8H2,(H,22,23)
InChIKeyPGPYRHJVANSWEO-UHFFFAOYSA-N
XLogP4.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.12
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

4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2839743
4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771382
4-Isopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2874547
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854060
4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2878130
4-(4-hydroxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4182169
7-(3-Nitrophenyl)-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[4,5]pyrido[3,2,1-ij]cyclopenta[c]quinoline-2-carboxylic acid
CID 2848424
4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854305
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873342
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

Frequently Asked Questions

What is the IUPAC name of 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 2872805) is 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccccc1)C1CC=CC21.
What is the InChIKey of 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is PGPYRHJVANSWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)14-9-10-15(21(24)25)16-12-7-4-8-13(12)17(20-18(14)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20H,8H2,(H,22,23).
What are the key properties of 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 2872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).