(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

C22H17BrN2O2 — CID 126002683

About (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (PubChem CID 126002683) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

Molecular Properties

• Compound Name: (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
• PubChem CID: 126002683
• Molecular Formula: C22H17BrN2O2
• Molecular Weight: 421.29 g/mol
• Exact Mass: 420.05
• IUPAC Name: (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
• SMILES: O=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C22H17BrN2O2/c23-15-7-5-13(6-8-15)22-19-11-14-3-1-2-4-17(14)21(19)18-12-16(25(26)27)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2/t19-,21+,22-/m1/s1
• InChIKey: KVDHFXXRFBKMCW-BAGYTPMASA-N
• XLogP: 5.83
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.29
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The IUPAC name of (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (CID 126002683) is (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

What is the SMILES notation for (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The canonical SMILES for (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is O=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(Br)cc1)N2.

What is the InChIKey of (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

The InChIKey is KVDHFXXRFBKMCW-BAGYTPMASA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-15-7-5-13(6-8-15)22-19-11-14-3-1-2-4-17(14)21(19)18-12-16(25(26)27)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2/t19-,21+,22-/m1/s1.

What are the key properties of (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?

(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline has a molecular weight of 421.29 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is sourced from PubChem (CID 126002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).