1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide

C20H18BrN4O3Zn-3 — CID 170748671

About 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide

1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide (PubChem CID 170748671) has the molecular formula C20H18BrN4O3Zn-3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide.

Molecular Properties

• Compound Name: 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide
• PubChem CID: 170748671
• Molecular Formula: C20H18BrN4O3Zn-3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 504.99
• IUPAC Name: 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide
• SMILES: CC.O=C1CCc2cc([N+](=O)[O-])ccc2N1Cc1c[c-]ccc1Br.[C-]#N.[C-]#N.[Zn]
• InChI: InChI=1S/C16H12BrN2O3.C2H6.2CN.Zn/c17-14-4-2-1-3-12(14)10-18-15-7-6-13(19(21)22)9-11(15)5-8-16(18)20;3*1-2;/h2-4,6-7,9H,5,8,10H2;1-2H3;;;/q-1;;2*-1
• InChIKey: REQCZWAGPYQSIE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 111.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide?

The IUPAC name of 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide (CID 170748671) is 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide.

What is the SMILES notation for 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide?

The canonical SMILES for 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide is CC.O=C1CCc2cc([N+](=O)[O-])ccc2N1Cc1c[c-]ccc1Br.[C-]#N.[C-]#N.[Zn].

What is the InChIKey of 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide?

The InChIKey is REQCZWAGPYQSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN2O3.C2H6.2CN.Zn/c17-14-4-2-1-3-12(14)10-18-15-7-6-13(19(21)22)9-11(15)5-8-16(18)20;3*1-2;/h2-4,6-7,9H,5,8,10H2;1-2H3;;;/q-1;;2*-1;.

What are the key properties of 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide?

1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide has a molecular weight of 507.68 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide is sourced from PubChem (CID 170748671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).