2-(benzylideneamino)acetic acid

C9H9NO2 — CID 12560745

IUPAC2-(benzylideneamino)acetic acid
SMILESO=C(O)C/N=C/c1ccccc1
InChIInChI=1S/C9H9NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6+
InChIKeyFBKZPNHEQARWCQ-UXBLZVDNSA-N
MW163.18 g/mol
LogP1.19
Rot. Bonds3

About 2-(benzylideneamino)acetic acid

2-(benzylideneamino)acetic acid (PubChem CID 12560745) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(benzylideneamino)acetic acid.

Molecular Properties

Compound Name2-(benzylideneamino)acetic acid
PubChem CID12560745
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-(benzylideneamino)acetic acid
SMILESO=C(O)C/N=C/c1ccccc1
InChIInChI=1S/C9H9NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6+
InChIKeyFBKZPNHEQARWCQ-UXBLZVDNSA-N
XLogP1.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)acetic acid?
The IUPAC name of 2-(benzylideneamino)acetic acid (CID 12560745) is 2-(benzylideneamino)acetic acid.
What is the SMILES notation for 2-(benzylideneamino)acetic acid?
The canonical SMILES for 2-(benzylideneamino)acetic acid is O=C(O)C/N=C/c1ccccc1.
What is the InChIKey of 2-(benzylideneamino)acetic acid?
The InChIKey is FBKZPNHEQARWCQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6+.
What are the key properties of 2-(benzylideneamino)acetic acid?
2-(benzylideneamino)acetic acid has a molecular weight of 163.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)acetic acid is sourced from PubChem (CID 12560745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).