N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

C22H14BrFN4O4 — CID 3572515

IUPACN-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)c(F)c1
InChIInChI=1S/C22H14BrFN4O4/c23-19-9-15(12-26-27-22(29)18-6-4-14(11-25)10-20(18)24)5-7-21(19)32-13-16-2-1-3-17(8-16)28(30)31/h1-10,12H,13H2,(H,27,29)
InChIKeyWAZNUQLUNQNRGE-UHFFFAOYSA-N
MW497.28 g/mol
LogP4.71
Rot. Bonds7

About N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (PubChem CID 3572515) has the molecular formula C22H14BrFN4O4 and a molecular weight of 497.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
PubChem CID3572515
Molecular FormulaC22H14BrFN4O4
Molecular Weight497.28 g/mol
Exact Mass496.02
IUPAC NameN-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)c(F)c1
InChIInChI=1S/C22H14BrFN4O4/c23-19-9-15(12-26-27-22(29)18-6-4-14(11-25)10-20(18)24)5-7-21(19)32-13-16-2-1-3-17(8-16)28(30)31/h1-10,12H,13H2,(H,27,29)
InChIKeyWAZNUQLUNQNRGE-UHFFFAOYSA-N
XLogP4.71
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N'-(4-{2-cyano-4-nitrophenoxy}benzylidene)-2-methoxybenzohydrazide
CID 6872759
4-(2-(3-Nitrobenzoyl)carbohydrazonoyl)phenyl 2-bromobenzoate
CID 9633541
N'-(4-((4-Methylbenzyl)oxy)benzylidene)-3-nitrobenzohydrazide
CID 9634532
4-(2-((4-Nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 9672065
4-[(E)-{2-[(3-nitrophenyl)carbonyl]hydrazinylidene}methyl]phenyl 4-bromobenzoate
CID 5339674
3-bromo-N'-{4-methoxy-3-[(4-nitrophenoxy)methyl]benzylidene}benzohydrazide
CID 5348656
3-bromo-N'-(3-{2-cyano-4-nitrophenoxy}benzylidene)benzohydrazide
CID 6872546
N'-(4-{2-cyano-4-nitrophenoxy}benzylidene)benzohydrazide
CID 6872796
N'-(3-bromo-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 5339721
N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 1276446
4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 1282036
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 1513577

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (CID 3572515) is N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is N#Cc1ccc(C(=O)NN=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)c(F)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The InChIKey is WAZNUQLUNQNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN4O4/c23-19-9-15(12-26-27-22(29)18-6-4-14(11-25)10-20(18)24)5-7-21(19)32-13-16-2-1-3-17(8-16)28(30)31/h1-10,12H,13H2,(H,27,29).
What are the key properties of N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide has a molecular weight of 497.28 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 3572515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).