N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide

C15H12BrN3O4 — CID 5339721

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H12BrN3O4/c1-23-14-6-5-10(7-13(14)16)9-17-18-15(20)11-3-2-4-12(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyWAZOZWYPKHEZHL-RQZCQDPDSA-N
MW378.18 g/mol
LogP3.13
Rot. Bonds5

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 5339721) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID5339721
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H12BrN3O4/c1-23-14-6-5-10(7-13(14)16)9-17-18-15(20)11-3-2-4-12(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+
InChIKeyWAZOZWYPKHEZHL-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 N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 5339721) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is WAZOZWYPKHEZHL-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c1-23-14-6-5-10(7-13(14)16)9-17-18-15(20)11-3-2-4-12(8-11)19(21)22/h2-9H,1H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide 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 N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5339721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).