2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide

C23H27BrN4O6 — CID 3097122

About 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide

2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 3097122) has the molecular formula C23H27BrN4O6 and a molecular weight of 535.40 g/mol. Its IUPAC name is 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 3097122
• Molecular Formula: C23H27BrN4O6
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.11
• IUPAC Name: 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H27BrN4O6/c1-22(2,3)14-23(4,5)16-10-18(24)21(19(11-16)28(32)33)34-13-20(29)26-25-12-15-7-6-8-17(9-15)27(30)31/h6-12H,13-14H2,1-5H3,(H,26,29)
• InChIKey: CBGVHQQBANNGCE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 136.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	5.51
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-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide (CID 3097122) is 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide is CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide?

The InChIKey is CBGVHQQBANNGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O6/c1-22(2,3)14-23(4,5)16-10-18(24)21(19(11-16)28(32)33)34-13-20(29)26-25-12-15-7-6-8-17(9-15)27(30)31/h6-12H,13-14H2,1-5H3,(H,26,29).

What are the key properties of 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide?

2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 535.40 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3097122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).