N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide

C21H17Br2N3O5 — CID 135620078

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide (PubChem CID 135620078) has the molecular formula C21H17Br2N3O5 and a molecular weight of 551.19 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
• PubChem CID: 135620078
• Molecular Formula: C21H17Br2N3O5
• Molecular Weight: 551.19 g/mol
• Exact Mass: 548.95
• IUPAC Name: N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
• SMILES: CCC(Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
• InChI: InChI=1S/C21H17Br2N3O5/c1-2-17(31-18-8-7-12-5-3-4-6-15(12)19(18)23)21(28)25-24-11-13-9-14(26(29)30)10-16(22)20(13)27/h3-11,17,27H,2H2,1H3,(H,25,28)/b24-11+
• InChIKey: SXEANQOPCPJIQK-BHGWPJFGSA-N
• XLogP: 5.29
• TPSA: 114.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.19
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide?

The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide (CID 135620078) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide.

What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide?

The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide is CCC(Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.

What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide?

The InChIKey is SXEANQOPCPJIQK-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H17Br2N3O5/c1-2-17(31-18-8-7-12-5-3-4-6-15(12)19(18)23)21(28)25-24-11-13-9-14(26(29)30)10-16(22)20(13)27/h3-11,17,27H,2H2,1H3,(H,25,28)/b24-11+.

What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide?

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide has a molecular weight of 551.19 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide is sourced from PubChem (CID 135620078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).