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

C21H16BrN3O4 — CID 4543105

IUPACN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
SMILESO=C(NN=Cc1ccccc1OCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16BrN3O4/c22-17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-23-24-21(26)18-6-2-3-7-19(18)25(27)28/h1-13H,14H2,(H,24,26)
InChIKeyPSYSUOIYRAFYKG-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.70
Rot. Bonds7

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

N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide (PubChem CID 4543105) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
PubChem CID4543105
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
SMILESO=C(NN=Cc1ccccc1OCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16BrN3O4/c22-17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-23-24-21(26)18-6-2-3-7-19(18)25(27)28/h1-13H,14H2,(H,24,26)
InChIKeyPSYSUOIYRAFYKG-UHFFFAOYSA-N
XLogP4.70
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.70
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

4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 86809471
2-nitro-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788854
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126087188
N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396352
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124548897
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide (CID 4543105) is N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide is O=C(NN=Cc1ccccc1OCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide?
The InChIKey is PSYSUOIYRAFYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c22-17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-23-24-21(26)18-6-2-3-7-19(18)25(27)28/h1-13H,14H2,(H,24,26).
What are the key properties of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide?
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide has a molecular weight of 454.28 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 4543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).