[(E)-aminomethylideneamino] benzoate

C8H8N2O2 — CID 54608271

IUPAC[(E)-aminomethylideneamino] benzoate
SMILESN/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C8H8N2O2/c9-6-10-12-8(11)7-4-2-1-3-5-7/h1-6H,(H2,9,10)
InChIKeyJDAMZTNDFOBTES-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.75
Rot. Bonds2

About [(E)-aminomethylideneamino] benzoate

[(E)-aminomethylideneamino] benzoate (PubChem CID 54608271) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is [(E)-aminomethylideneamino] benzoate.

Molecular Properties

Compound Name[(E)-aminomethylideneamino] benzoate
PubChem CID54608271
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name[(E)-aminomethylideneamino] benzoate
SMILESN/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C8H8N2O2/c9-6-10-12-8(11)7-4-2-1-3-5-7/h1-6H,(H2,9,10)
InChIKeyJDAMZTNDFOBTES-UHFFFAOYSA-N
XLogP0.75
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-aminomethylideneamino] benzoate?
The IUPAC name of [(E)-aminomethylideneamino] benzoate (CID 54608271) is [(E)-aminomethylideneamino] benzoate.
What is the SMILES notation for [(E)-aminomethylideneamino] benzoate?
The canonical SMILES for [(E)-aminomethylideneamino] benzoate is N/C=N/OC(=O)c1ccccc1.
What is the InChIKey of [(E)-aminomethylideneamino] benzoate?
The InChIKey is JDAMZTNDFOBTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-6-10-12-8(11)7-4-2-1-3-5-7/h1-6H,(H2,9,10).
What are the key properties of [(E)-aminomethylideneamino] benzoate?
[(E)-aminomethylideneamino] benzoate has a molecular weight of 164.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-aminomethylideneamino] benzoate is sourced from PubChem (CID 54608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).