(3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid

C19H15BrClN3O9 — CID 25155514

About (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid

(3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid (PubChem CID 25155514) has the molecular formula C19H15BrClN3O9 and a molecular weight of 544.70 g/mol. Its IUPAC name is (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid.

Molecular Properties

• Compound Name: (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid
• PubChem CID: 25155514
• Molecular Formula: C19H15BrClN3O9
• Molecular Weight: 544.70 g/mol
• Exact Mass: 542.97
• IUPAC Name: (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid
• SMILES: COc1ccc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)c(Br)c1O.[O-][Cl+3]([O-])([O-])O
• InChI: InChI=1S/C19H14BrN3O5.ClHO4/c1-28-15-5-2-10(16(20)17(15)24)8-11-6-7-22-18(11)21-14-4-3-12(23(26)27)9-13(14)19(22)25;2-1(3,4)5/h2-5,8-9,24H,6-7H2,1H3;(H,2,3,4,5)/b11-8+
• InChIKey: QPHNSPAOCUGTAH-YGCVIUNWSA-N
• XLogP: -0.40
• TPSA: 196.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid?

The IUPAC name of (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid (CID 25155514) is (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid.

What is the SMILES notation for (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid?

The canonical SMILES for (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid is COc1ccc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)c(Br)c1O.[O-][Cl+3]([O-])([O-])O.

What is the InChIKey of (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid?

The InChIKey is QPHNSPAOCUGTAH-YGCVIUNWSA-N. The full InChI is InChI=1S/C19H14BrN3O5.ClHO4/c1-28-15-5-2-10(16(20)17(15)24)8-11-6-7-22-18(11)21-14-4-3-12(23(26)27)9-13(14)19(22)25;2-1(3,4)5/h2-5,8-9,24H,6-7H2,1H3;(H,2,3,4,5)/b11-8+;.

What are the key properties of (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid?

(3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid has a molecular weight of 544.70 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid is sourced from PubChem (CID 25155514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).