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

C19H16N2O4 — CID 2854305

IUPAC4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C19H16N2O4/c22-19(23)16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(24)25/h1-3,5-10,13-14,17,20H,4H2,(H,22,23)
InChIKeyWOKVXSNZKHRNTH-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds3

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

4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 2854305) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID2854305
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C19H16N2O4/c22-19(23)16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(24)25/h1-3,5-10,13-14,17,20H,4H2,(H,22,23)
InChIKeyWOKVXSNZKHRNTH-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 2854305) is 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21.
What is the InChIKey of 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is WOKVXSNZKHRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(24)25/h1-3,5-10,13-14,17,20H,4H2,(H,22,23).
What are the key properties of 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
4-(4-nitrophenyl)-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 4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 2854305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).