4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one

C12H12N2O2 — CID 135401618

IUPAC4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11-8-14-12(16)10(11)7-13-6-9-4-2-1-3-5-9/h1-5,7,15H,6,8H2,(H,14,16)/b13-7+
InChIKeyVBRLBWJBNNLRHE-NTUHNPAUSA-N
MW216.24 g/mol
LogP1.20
Rot. Bonds3

About 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one

4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 135401618) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID135401618
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c15-11-8-14-12(16)10(11)7-13-6-9-4-2-1-3-5-9/h1-5,7,15H,6,8H2,(H,14,16)/b13-7+
InChIKeyVBRLBWJBNNLRHE-NTUHNPAUSA-N
XLogP1.20
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one (CID 135401618) is 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one is O=C1NCC(O)=C1/C=N/Cc1ccccc1.
What is the InChIKey of 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is VBRLBWJBNNLRHE-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11-8-14-12(16)10(11)7-13-6-9-4-2-1-3-5-9/h1-5,7,15H,6,8H2,(H,14,16)/b13-7+.
What are the key properties of 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one?
4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyliminomethyl)-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135401618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).