[(E)-ethylideneamino] benzoate

C9H9NO2 — CID 59571787

IUPAC[(E)-ethylideneamino] benzoate
SMILESC/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2/c1-2-10-12-9(11)8-6-4-3-5-7-8/h2-7H,1H3/b10-2+
InChIKeyUAWDHTVMNWGIKU-WTDSWWLTSA-N
MW163.18 g/mol
LogP1.85
Rot. Bonds2

About [(E)-ethylideneamino] benzoate

[(E)-ethylideneamino] benzoate (PubChem CID 59571787) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is [(E)-ethylideneamino] benzoate.

Molecular Properties

Compound Name[(E)-ethylideneamino] benzoate
PubChem CID59571787
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name[(E)-ethylideneamino] benzoate
SMILESC/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2/c1-2-10-12-9(11)8-6-4-3-5-7-8/h2-7H,1H3/b10-2+
InChIKeyUAWDHTVMNWGIKU-WTDSWWLTSA-N
XLogP1.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-ethylideneamino] benzoate?
The IUPAC name of [(E)-ethylideneamino] benzoate (CID 59571787) is [(E)-ethylideneamino] benzoate.
What is the SMILES notation for [(E)-ethylideneamino] benzoate?
The canonical SMILES for [(E)-ethylideneamino] benzoate is C/C=N/OC(=O)c1ccccc1.
What is the InChIKey of [(E)-ethylideneamino] benzoate?
The InChIKey is UAWDHTVMNWGIKU-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-10-12-9(11)8-6-4-3-5-7-8/h2-7H,1H3/b10-2+.
What are the key properties of [(E)-ethylideneamino] benzoate?
[(E)-ethylideneamino] benzoate has a molecular weight of 163.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-ethylideneamino] benzoate is sourced from PubChem (CID 59571787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).