2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide

C15H12BrN3O5 — CID 5221526

IUPAC2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
SMILESCOc1c(O)ccc(C=NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O5/c1-24-14-12(20)7-6-9(13(14)19(22)23)8-17-18-15(21)10-4-2-3-5-11(10)16/h2-8,20H,1H3,(H,18,21)
InChIKeyYENPVZPSCBOLFC-UHFFFAOYSA-N
MW394.18 g/mol
LogP2.84
Rot. Bonds5

About 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide

2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide (PubChem CID 5221526) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
PubChem CID5221526
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Name2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
SMILESCOc1c(O)ccc(C=NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O5/c1-24-14-12(20)7-6-9(13(14)19(22)23)8-17-18-15(21)10-4-2-3-5-11(10)16/h2-8,20H,1H3,(H,18,21)
InChIKeyYENPVZPSCBOLFC-UHFFFAOYSA-N
XLogP2.84
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
2-anilino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136713274
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590228
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
2-methoxy-3-nitro-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589413
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide (CID 5221526) is 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide is COc1c(O)ccc(C=NNC(=O)c2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide?
The InChIKey is YENPVZPSCBOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-24-14-12(20)7-6-9(13(14)19(22)23)8-17-18-15(21)10-4-2-3-5-11(10)16/h2-8,20H,1H3,(H,18,21).
What are the key properties of 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide?
2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide has a molecular weight of 394.18 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 5221526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).