[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone

C25H19ClN2O3 — CID 51665477

About [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone

[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone (PubChem CID 51665477) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
• PubChem CID: 51665477
• Molecular Formula: C25H19ClN2O3
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.11
• IUPAC Name: [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21
• InChI: InChI=1S/C25H19ClN2O3/c26-19-13-10-17(11-14-19)22-23(28(30)31)21-15-12-16-6-4-5-9-20(16)27(21)24(22)25(29)18-7-2-1-3-8-18/h1-15,21-24H/t21-,22-,23-,24+/m1/s1
• InChIKey: CYEKNJZMUKWCPH-YCAMKHIRSA-N
• XLogP: 5.24
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?

The IUPAC name of [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone (CID 51665477) is [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone.

What is the SMILES notation for [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?

The canonical SMILES for [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21.

What is the InChIKey of [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?

The InChIKey is CYEKNJZMUKWCPH-YCAMKHIRSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c26-19-13-10-17(11-14-19)22-23(28(30)31)21-15-12-16-6-4-5-9-20(16)27(21)24(22)25(29)18-7-2-1-3-8-18/h1-15,21-24H/t21-,22-,23-,24+/m1/s1.

What are the key properties of [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?

[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone has a molecular weight of 430.89 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 51665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).