[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H20ClN3O7 — CID 5133073

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 5133073) has the molecular formula C29H20ClN3O7 and a molecular weight of 557.95 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 5133073
• Molecular Formula: C29H20ClN3O7
• Molecular Weight: 557.95 g/mol
• Exact Mass: 557.10
• IUPAC Name: [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2)Nc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H20ClN3O7/c30-18-7-9-23(33(36)37)22(13-18)31-26(34)14-38-29(35)27-19-3-1-2-4-21(19)32-28-17(6-8-20(27)28)11-16-5-10-24-25(12-16)40-15-39-24/h1-5,7,9-13H,6,8,14-15H2,(H,31,34)
• InChIKey: IHHVXVULHIGDCU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 5133073) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2)Nc1cc(Cl)ccc1[N+](=O)[O-].

What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is IHHVXVULHIGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O7/c30-18-7-9-23(33(36)37)22(13-18)31-26(34)14-38-29(35)27-19-3-1-2-4-21(19)32-28-17(6-8-20(27)28)11-16-5-10-24-25(12-16)40-15-39-24/h1-5,7,9-13H,6,8,14-15H2,(H,31,34).

What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 557.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5133073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).