[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C21H16BrN3O4 — CID 5334211

IUPAC[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c1-28-19-12-14(13-24-25-20(26)17-4-2-3-11-23-17)5-10-18(19)29-21(27)15-6-8-16(22)9-7-15/h2-13H,1H3,(H,25,26)/b24-13+
InChIKeyAFMRDUMBDFHQQE-ZMOGYAJESA-N
MW454.28 g/mol
LogP3.84
Rot. Bonds6

About [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 5334211) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID5334211
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c1-28-19-12-14(13-24-25-20(26)17-4-2-3-11-23-17)5-10-18(19)29-21(27)15-6-8-16(22)9-7-15/h2-13H,1H3,(H,25,26)/b24-13+
InChIKeyAFMRDUMBDFHQQE-ZMOGYAJESA-N
XLogP3.84
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 5334211) is [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is AFMRDUMBDFHQQE-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-28-19-12-14(13-24-25-20(26)17-4-2-3-11-23-17)5-10-18(19)29-21(27)15-6-8-16(22)9-7-15/h2-13H,1H3,(H,25,26)/b24-13+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 454.28 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5334211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).