2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

C15H12BrN3O5 — CID 135579351

IUPAC2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C15H12BrN3O5/c1-24-13-7-10(19(22)23)6-9(14(13)20)8-17-18-15(21)11-4-2-3-5-12(11)16/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyYJPQVNKGMXKUFX-CAOOACKPSA-N
MW394.18 g/mol
LogP2.84
Rot. Bonds5

About 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide

2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135579351) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135579351
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Name2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C15H12BrN3O5/c1-24-13-7-10(19(22)23)6-9(14(13)20)8-17-18-15(21)11-4-2-3-5-12(11)16/h2-8,20H,1H3,(H,18,21)/b17-8+
InChIKeyYJPQVNKGMXKUFX-CAOOACKPSA-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_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide (CID 135579351) is 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccccc2Br)c1O.
What is the InChIKey of 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is YJPQVNKGMXKUFX-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-24-13-7-10(19(22)23)6-9(14(13)20)8-17-18-15(21)11-4-2-3-5-12(11)16/h2-8,20H,1H3,(H,18,21)/b17-8+.
What are the key properties of 2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide?
2-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-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-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135579351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).