5-benzyliminocyclohex-2-ene-1,4-dione

C13H11NO2 — CID 154162805

IUPAC5-benzyliminocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2/b14-12+
InChIKeyPGZDIEHHDIEGFT-WYMLVPIESA-N
MW213.24 g/mol
LogP1.73
Rot. Bonds2

About 5-benzyliminocyclohex-2-ene-1,4-dione

5-benzyliminocyclohex-2-ene-1,4-dione (PubChem CID 154162805) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-benzyliminocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-benzyliminocyclohex-2-ene-1,4-dione
PubChem CID154162805
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name5-benzyliminocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2/b14-12+
InChIKeyPGZDIEHHDIEGFT-WYMLVPIESA-N
XLogP1.73
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyliminocyclohex-2-ene-1,4-dione?
The IUPAC name of 5-benzyliminocyclohex-2-ene-1,4-dione (CID 154162805) is 5-benzyliminocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-benzyliminocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-benzyliminocyclohex-2-ene-1,4-dione is O=C1C=CC(=O)/C(=N/Cc2ccccc2)C1.
What is the InChIKey of 5-benzyliminocyclohex-2-ene-1,4-dione?
The InChIKey is PGZDIEHHDIEGFT-WYMLVPIESA-N. The full InChI is InChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2/b14-12+.
What are the key properties of 5-benzyliminocyclohex-2-ene-1,4-dione?
5-benzyliminocyclohex-2-ene-1,4-dione has a molecular weight of 213.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyliminocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 154162805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).