N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H17BrFN3O4 — CID 3565575

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C22H17BrFN3O4/c23-18-9-10-21(31-14-16-6-1-3-7-19(16)24)17(11-18)13-25-26-22(28)12-15-5-2-4-8-20(15)27(29)30/h1-11,13H,12,14H2,(H,26,28)
InChIKeyWXGBBHCDQFCMIB-UHFFFAOYSA-N
MW486.30 g/mol
LogP4.77
Rot. Bonds8

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3565575) has the molecular formula C22H17BrFN3O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID3565575
Molecular FormulaC22H17BrFN3O4
Molecular Weight486.30 g/mol
Exact Mass485.04
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C22H17BrFN3O4/c23-18-9-10-21(31-14-16-6-1-3-7-19(16)24)17(11-18)13-25-26-22(28)12-15-5-2-4-8-20(15)27(29)30/h1-11,13H,12,14H2,(H,26,28)
InChIKeyWXGBBHCDQFCMIB-UHFFFAOYSA-N
XLogP4.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-Bromo-2-ethoxy-N'-[(E)-(4-nitrophenyl)methylidene]benzohydrazide
CID 46498065
N'-(5-bromo-2-methoxybenzylidene)-4-nitrobenzohydrazide
CID 9667632
4-Bromo-2-(2-((2-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl benzoate
CID 9597498
4-Bromo-2-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate
CID 9634693
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 9640103
N'-[(E)-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}methylidene]-2-(4-nitrophenyl)acetohydrazide
CID 9623148
3-bromo-N'-{4-methoxy-3-[(4-nitrophenoxy)methyl]benzylidene}benzohydrazide
CID 5348656
5-bromo-N'-{2-nitrobenzylidene}-2-methoxybenzohydrazide
CID 6872555
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3127362
N-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130441
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130444
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3277227

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3565575) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1cc(Br)ccc1OCc1ccccc1F.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is WXGBBHCDQFCMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O4/c23-18-9-10-21(31-14-16-6-1-3-7-19(16)24)17(11-18)13-25-26-22(28)12-15-5-2-4-8-20(15)27(29)30/h1-11,13H,12,14H2,(H,26,28).
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 486.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3565575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).