2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate

C18H12BrN8O5- — CID 6998525

About 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate

2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate (PubChem CID 6998525) has the molecular formula C18H12BrN8O5- and a molecular weight of 500.25 g/mol. Its IUPAC name is 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate.

Molecular Properties

• Compound Name: 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
• PubChem CID: 6998525
• Molecular Formula: C18H12BrN8O5-
• Molecular Weight: 500.25 g/mol
• Exact Mass: 499.01
• IUPAC Name: 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
• SMILES: Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-]
• InChI: InChI=1S/C18H13BrN8O5/c19-10-5-9(16(29)13(6-10)27(30)31)7-21-23-14(28)8-26-12-4-2-1-3-11(12)22-18(26)15-17(20)25-32-24-15/h1-7,29H,8H2,(H2,20,25)(H,23,28)/p-1/b21-7-
• InChIKey: VMORNZPOIYOHQW-YXSASFKJSA-M
• XLogP: 1.56
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.25
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?

The IUPAC name of 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate (CID 6998525) is 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate.

What is the SMILES notation for 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?

The canonical SMILES for 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate is Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-].

What is the InChIKey of 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?

The InChIKey is VMORNZPOIYOHQW-YXSASFKJSA-M. The full InChI is InChI=1S/C18H13BrN8O5/c19-10-5-9(16(29)13(6-10)27(30)31)7-21-23-14(28)8-26-12-4-2-1-3-11(12)22-18(26)15-17(20)25-32-24-15/h1-7,29H,8H2,(H2,20,25)(H,23,28)/p-1/b21-7-.

What are the key properties of 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?

2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate has a molecular weight of 500.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate is sourced from PubChem (CID 6998525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).