2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C20H13BrClN5O3 — CID 3715829

About 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 3715829) has the molecular formula C20H13BrClN5O3 and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 3715829
• Molecular Formula: C20H13BrClN5O3
• Molecular Weight: 486.71 g/mol
• Exact Mass: 484.99
• IUPAC Name: 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cn2)cc1Br
• InChI: InChI=1S/C20H13BrClN5O3/c21-17-7-13(10-25-26-19-6-5-16(11-24-19)27(28)29)8-18(22)20(17)30-12-15-4-2-1-3-14(15)9-23/h1-8,10-11H,12H2,(H,24,26)
• InChIKey: VPDMPLYWBIXXMN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 3715829) is 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cn2)cc1Br.

What is the InChIKey of 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is VPDMPLYWBIXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN5O3/c21-17-7-13(10-25-26-19-6-5-16(11-24-19)27(28)29)8-18(22)20(17)30-12-15-4-2-1-3-14(15)9-23/h1-8,10-11H,12H2,(H,24,26).

What are the key properties of 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 486.71 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3715829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).