N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide

C21H16BrN3O5 — CID 126087188

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C21H16BrN3O5/c22-16-8-4-15(5-9-16)13-30-17-10-6-14(7-11-17)12-23-24-21(27)18-2-1-3-19(20(18)26)25(28)29/h1-12,26H,13H2,(H,24,27)/b23-12-
InChIKeyNTYOAKZBXYOQRK-FMCGGJTJSA-N
MW470.28 g/mol
LogP4.41
Rot. Bonds7

About N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide (PubChem CID 126087188) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
PubChem CID126087188
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C21H16BrN3O5/c22-16-8-4-15(5-9-16)13-30-17-10-6-14(7-11-17)12-23-24-21(27)18-2-1-3-19(20(18)26)25(28)29/h1-12,26H,13H2,(H,24,27)/b23-12-
InChIKeyNTYOAKZBXYOQRK-FMCGGJTJSA-N
XLogP4.41
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 126078187
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 90643398
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-iodophenyl)methylideneamino]benzamide
CID 98677523
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
2-[(3-bromophenyl)methoxy]-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 71960184

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide (CID 126087188) is N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide is O=C(N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide?
The InChIKey is NTYOAKZBXYOQRK-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-16-8-4-15(5-9-16)13-30-17-10-6-14(7-11-17)12-23-24-21(27)18-2-1-3-19(20(18)26)25(28)29/h1-12,26H,13H2,(H,24,27)/b23-12-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide has a molecular weight of 470.28 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 126087188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).