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

C15H16N2O5 — CID 2868741

IUPAC8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC=CC21
InChIInChI=1S/C15H16N2O5/c1-2-22-8-6-11-9-4-3-5-10(9)14(15(18)19)16-13(11)12(7-8)17(20)21/h3-4,6-7,9-10,14,16H,2,5H2,1H3,(H,18,19)
InChIKeyBXECKKNQWBXRLS-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.53
Rot. Bonds4

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

8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 2868741) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID2868741
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC=CC21
InChIInChI=1S/C15H16N2O5/c1-2-22-8-6-11-9-4-3-5-10(9)14(15(18)19)16-13(11)12(7-8)17(20)21/h3-4,6-7,9-10,14,16H,2,5H2,1H3,(H,18,19)
InChIKeyBXECKKNQWBXRLS-UHFFFAOYSA-N
XLogP2.53
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'}

Analyze 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 2868741) is 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is CCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC=CC21.
What is the InChIKey of 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is BXECKKNQWBXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-22-8-6-11-9-4-3-5-10(9)14(15(18)19)16-13(11)12(7-8)17(20)21/h3-4,6-7,9-10,14,16H,2,5H2,1H3,(H,18,19).
What are the key properties of 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 2868741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).