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

C15H12BrN3O4 — CID 46498056

IUPAC5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O4/c1-23-14-7-4-11(16)8-13(14)15(20)18-17-9-10-2-5-12(6-3-10)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyWZOUDNOILSMWED-RQZCQDPDSA-N
MW378.18 g/mol
LogP3.13
Rot. Bonds5

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

5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 46498056) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID46498056
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC Name5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O4/c1-23-14-7-4-11(16)8-13(14)15(20)18-17-9-10-2-5-12(6-3-10)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyWZOUDNOILSMWED-RQZCQDPDSA-N
XLogP3.13
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 46498056) is 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is WZOUDNOILSMWED-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c1-23-14-7-4-11(16)8-13(14)15(20)18-17-9-10-2-5-12(6-3-10)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+.
What are the key properties of 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 378.18 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 46498056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).