2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H16BrN3O4 — CID 18772896

IUPAC2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESNC(=O)c1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O4/c22-16-7-10-20(29-13-14-5-8-17(9-6-14)25(27)28)15(11-16)12-24-19-4-2-1-3-18(19)21(23)26/h1-12H,13H2,(H2,23,26)/b24-12+
InChIKeyGQLGKLMGMRZMRP-WYMPLXKRSA-N
MW454.28 g/mol
LogP4.79
Rot. Bonds7

About 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 18772896) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID18772896
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESNC(=O)c1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O4/c22-16-7-10-20(29-13-14-5-8-17(9-6-14)25(27)28)15(11-16)12-24-19-4-2-1-3-18(19)21(23)26/h1-12H,13H2,(H2,23,26)/b24-12+
InChIKeyGQLGKLMGMRZMRP-WYMPLXKRSA-N
XLogP4.79
TPSA107.82 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 ≤ 54.79
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

1-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126209716
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
2-[(4-nitrophenyl)methylideneamino]benzamide
CID 910209
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
2-[(2-nitrophenyl)methylideneamino]benzamide
CID 794642
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(NE)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898170
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406960
4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126059831
4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666234
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124548897

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 18772896) is 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is NC(=O)c1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is GQLGKLMGMRZMRP-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c22-16-7-10-20(29-13-14-5-8-17(9-6-14)25(27)28)15(11-16)12-24-19-4-2-1-3-18(19)21(23)26/h1-12H,13H2,(H2,23,26)/b24-12+.
What are the key properties of 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 454.28 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 18772896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).