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

C13H12N2O4 — CID 3814551

IUPAC6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(cccc2[N+](=O)[O-])C2C=CCC12
InChIInChI=1S/C13H12N2O4/c16-13(17)12-9-4-1-3-7(9)8-5-2-6-10(15(18)19)11(8)14-12/h1-3,5-7,9,12,14H,4H2,(H,16,17)
InChIKeyMUJMYRTUDRUYBU-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.13
Rot. Bonds2

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

6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 3814551) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID3814551
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(cccc2[N+](=O)[O-])C2C=CCC12
InChIInChI=1S/C13H12N2O4/c16-13(17)12-9-4-1-3-7(9)8-5-2-6-10(15(18)19)11(8)14-12/h1-3,5-7,9,12,14H,4H2,(H,16,17)
InChIKeyMUJMYRTUDRUYBU-UHFFFAOYSA-N
XLogP2.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.13
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'}

Analyze 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

Related Compounds

3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3124342
8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3115075
8-Nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3112185
8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3707522
8-(methylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11413862
6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3283315
6-morpholino-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 16654893
Cambridge id 5663723
CID 2859445
7-Nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 13406829
ethyl (6S)-4-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate
CID 370201
2-[8-Nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 18959573
7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 42635608

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 3814551) is 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2c(cccc2[N+](=O)[O-])C2C=CCC12.
What is the InChIKey of 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is MUJMYRTUDRUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-13(17)12-9-4-1-3-7(9)8-5-2-6-10(15(18)19)11(8)14-12/h1-3,5-7,9,12,14H,4H2,(H,16,17).
What are the key properties of 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 3814551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).