2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

C20H13Cl2N3O4 — CID 13282338

About 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (PubChem CID 13282338) has the molecular formula C20H13Cl2N3O4 and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
• PubChem CID: 13282338
• Molecular Formula: C20H13Cl2N3O4
• Molecular Weight: 430.25 g/mol
• Exact Mass: 429.03
• IUPAC Name: 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
• SMILES: O=C(O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1c(Cl)cccc1Cl)CC3
• InChI: InChI=1S/C20H13Cl2N3O4/c21-14-2-1-3-15(22)13(14)8-10-6-7-25-17(10)24-16-9-11(23-18(26)20(28)29)4-5-12(16)19(25)27/h1-5,8-9H,6-7H2,(H,23,26)(H,28,29)/b10-8+
• InChIKey: CIBPDTIWUAWDHD-CSKARUKUSA-N
• XLogP: 3.67
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.25
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (CID 13282338) is 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1c(Cl)cccc1Cl)CC3.

What is the InChIKey of 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?

The InChIKey is CIBPDTIWUAWDHD-CSKARUKUSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4/c21-14-2-1-3-15(22)13(14)8-10-6-7-25-17(10)24-16-9-11(23-18(26)20(28)29)4-5-12(16)19(25)27/h1-5,8-9H,6-7H2,(H,23,26)(H,28,29)/b10-8+.

What are the key properties of 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?

2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid has a molecular weight of 430.25 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 13282338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).