2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C19H23NO2 — CID 135401658

IUPAC2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCC1
InChIInChI=1S/C19H23NO2/c21-18-11-15(14-7-3-1-4-8-14)12-19(22)17(18)13-20-16-9-5-2-6-10-16/h1,3-4,7-8,13,15-16,21H,2,5-6,9-12H2/b20-13+
InChIKeyBCTMFJNUPQCUMM-DEDYPNTBSA-N
MW297.40 g/mol
LogP4.35
Rot. Bonds3

About 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135401658) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135401658
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCC1
InChIInChI=1S/C19H23NO2/c21-18-11-15(14-7-3-1-4-8-14)12-19(22)17(18)13-20-16-9-5-2-6-10-16/h1,3-4,7-8,13,15-16,21H,2,5-6,9-12H2/b20-13+
InChIKeyBCTMFJNUPQCUMM-DEDYPNTBSA-N
XLogP4.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.35
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-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135401658) is 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCC1.
What is the InChIKey of 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is BCTMFJNUPQCUMM-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23NO2/c21-18-11-15(14-7-3-1-4-8-14)12-19(22)17(18)13-20-16-9-5-2-6-10-16/h1,3-4,7-8,13,15-16,21H,2,5-6,9-12H2/b20-13+.
What are the key properties of 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 297.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).