(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12ClN3O3 — CID 6214814

About (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 6214814) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

• Compound Name: (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• PubChem CID: 6214814
• Molecular Formula: C18H12ClN3O3
• Molecular Weight: 353.77 g/mol
• Exact Mass: 353.06
• IUPAC Name: (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• SMILES: O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H12ClN3O3/c19-13-3-6-15-16(10-13)20-17-12(7-8-21(17)18(15)23)9-11-1-4-14(5-2-11)22(24)25/h1-6,9-10H,7-8H2/b12-9+
• InChIKey: DNJNVYYSHDAMEE-FMIVXFBMSA-N
• XLogP: 3.90
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The IUPAC name of (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 6214814) is (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

What is the SMILES notation for (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The canonical SMILES for (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The InChIKey is DNJNVYYSHDAMEE-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-13-3-6-15-16(10-13)20-17-12(7-8-21(17)18(15)23)9-11-1-4-14(5-2-11)22(24)25/h1-6,9-10H,7-8H2/b12-9+.

What are the key properties of (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 353.77 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 6214814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).