2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one

C16H17NO — CID 132567949

IUPAC2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\[C@@H](C)c2ccccc2)C(C)=CC1=O
InChIInChI=1S/C16H17NO/c1-11-10-16(18)12(2)9-15(11)17-13(3)14-7-5-4-6-8-14/h4-10,13H,1-3H3/b17-15+/t13-/m0/s1
InChIKeyZBXGHRADYFYNOE-SXXBIRCQSA-N
MW239.32 g/mol
LogP3.66
Rot. Bonds2

About 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one

2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 132567949) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one
PubChem CID132567949
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\[C@@H](C)c2ccccc2)C(C)=CC1=O
InChIInChI=1S/C16H17NO/c1-11-10-16(18)12(2)9-15(11)17-13(3)14-7-5-4-6-8-14/h4-10,13H,1-3H3/b17-15+/t13-/m0/s1
InChIKeyZBXGHRADYFYNOE-SXXBIRCQSA-N
XLogP3.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2724173
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 6529622
1,3-dimethyl-N-[(1R)-1-phenylethyl]imidazolidin-2-imine
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CID 135513260
5-methyl-2-[(1R)-1-phenylethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513261
N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]ethane-1,2-diimine
CID 148629310
2-methylnaphthalene-1,4-dione
CID 102070817
trans-(2R,6R)-2,6-dimethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-imine
CID 102093030
[(1R)-1-phenylethyl]diazene
CID 778700
trans-(2S,5R)-5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-imine
CID 10868949
1-benzyl-N-[(1R)-1-phenylethyl]piperidin-4-imine
CID 102438908

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one (CID 132567949) is 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one is CC1=C/C(=N\[C@@H](C)c2ccccc2)C(C)=CC1=O.
What is the InChIKey of 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is ZBXGHRADYFYNOE-SXXBIRCQSA-N. The full InChI is InChI=1S/C16H17NO/c1-11-10-16(18)12(2)9-15(11)17-13(3)14-7-5-4-6-8-14/h4-10,13H,1-3H3/b17-15+/t13-/m0/s1.
What are the key properties of 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one?
2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 239.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(1S)-1-phenylethyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132567949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).