2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one

C14H15NO2 — CID 135432632

IUPAC2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,16H,4,7-9H2/b15-10+
InChIKeyQWDQETKYOFJCEP-XNTDXEJSSA-N
MW229.28 g/mol
LogP2.82
Rot. Bonds3

About 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one

2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135432632) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135432632
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/Cc1ccccc1
InChIInChI=1S/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,16H,4,7-9H2/b15-10+
InChIKeyQWDQETKYOFJCEP-XNTDXEJSSA-N
XLogP2.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one (CID 135432632) is 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1/C=N/Cc1ccccc1.
What is the InChIKey of 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is QWDQETKYOFJCEP-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,16H,4,7-9H2/b15-10+.
What are the key properties of 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135432632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).