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

C18H21NO2 — CID 135401651

IUPAC2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCC1
InChIInChI=1S/C18H21NO2/c20-17-10-14(13-6-2-1-3-7-13)11-18(21)16(17)12-19-15-8-4-5-9-15/h1-3,6-7,12,14-15,20H,4-5,8-11H2/b19-12+
InChIKeySMMQOJKGYSPFGZ-XDHOZWIPSA-N
MW283.37 g/mol
LogP3.96
Rot. Bonds3

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

2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135401651) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135401651
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCC1
InChIInChI=1S/C18H21NO2/c20-17-10-14(13-6-2-1-3-7-13)11-18(21)16(17)12-19-15-8-4-5-9-15/h1-3,6-7,12,14-15,20H,4-5,8-11H2/b19-12+
InChIKeySMMQOJKGYSPFGZ-XDHOZWIPSA-N
XLogP3.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.96
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-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135401651) is 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCC1.
What is the InChIKey of 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is SMMQOJKGYSPFGZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17-10-14(13-6-2-1-3-7-13)11-18(21)16(17)12-19-15-8-4-5-9-15/h1-3,6-7,12,14-15,20H,4-5,8-11H2/b19-12+.
What are the key properties of 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135401651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).