4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrN2O3 — CID 2868797

IUPAC4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C20H19BrN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3
InChIKeyFFCHPLAHVHEEJE-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.58
Rot. Bonds4

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

4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868797) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2868797
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C20H19BrN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3
InChIKeyFFCHPLAHVHEEJE-UHFFFAOYSA-N
XLogP5.58
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868797) is 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is FFCHPLAHVHEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3.
What are the key properties of 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 415.29 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).