[(E)-benzylideneamino] butanoate

C11H13NO2 — CID 58226135

IUPAC[(E)-benzylideneamino] butanoate
SMILESCCCC(=O)O/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-6-11(13)14-12-9-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3/b12-9+
InChIKeyQHYUMBLVEWCHJX-FMIVXFBMSA-N
MW191.23 g/mol
LogP2.36
Rot. Bonds4

About [(E)-benzylideneamino] butanoate

[(E)-benzylideneamino] butanoate (PubChem CID 58226135) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(E)-benzylideneamino] butanoate.

Molecular Properties

Compound Name[(E)-benzylideneamino] butanoate
PubChem CID58226135
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name[(E)-benzylideneamino] butanoate
SMILESCCCC(=O)O/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-6-11(13)14-12-9-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3/b12-9+
InChIKeyQHYUMBLVEWCHJX-FMIVXFBMSA-N
XLogP2.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.36
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)-benzylideneamino] butanoate?
The IUPAC name of [(E)-benzylideneamino] butanoate (CID 58226135) is [(E)-benzylideneamino] butanoate.
What is the SMILES notation for [(E)-benzylideneamino] butanoate?
The canonical SMILES for [(E)-benzylideneamino] butanoate is CCCC(=O)O/N=C/c1ccccc1.
What is the InChIKey of [(E)-benzylideneamino] butanoate?
The InChIKey is QHYUMBLVEWCHJX-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-6-11(13)14-12-9-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3/b12-9+.
What are the key properties of [(E)-benzylideneamino] butanoate?
[(E)-benzylideneamino] butanoate has a molecular weight of 191.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] butanoate is sourced from PubChem (CID 58226135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).