3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one

C13H15NO2 — CID 142909705

IUPAC3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
SMILESC=C(O)/C(=N/c1cc(C)ccc1C)C(C)=O
InChIInChI=1S/C13H15NO2/c1-8-5-6-9(2)12(7-8)14-13(10(3)15)11(4)16/h5-7,15H,3H2,1-2,4H3/b14-13-
InChIKeyABTFBPWOCNNDJN-YPKPFQOOSA-N
MW217.27 g/mol
LogP3.04
Rot. Bonds3

About 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one

3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one (PubChem CID 142909705) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
PubChem CID142909705
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
SMILESC=C(O)/C(=N/c1cc(C)ccc1C)C(C)=O
InChIInChI=1S/C13H15NO2/c1-8-5-6-9(2)12(7-8)14-13(10(3)15)11(4)16/h5-7,15H,3H2,1-2,4H3/b14-13-
InChIKeyABTFBPWOCNNDJN-YPKPFQOOSA-N
XLogP3.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one
CID 123348814
2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
CID 158389511
N'-(2,5-dimethylphenyl)-2,2-dimethylpropanimidamide
CID 63178280
N-(2,5-dimethylphenyl)-1-nitro-1-phenylmethanimine
CID 88525097
benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776178
N-(2,5-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanimine
CID 137265295
2-amino-N'-(2,5-dimethylphenyl)benzenecarboximidamide
CID 101481145
methyl N-(2,5-dimethylphenyl)propanimidate
CID 134963742
1-methyl-4-prop-1-en-2-ylbenzene;1,2,4-trimethylbenzene
CID 143923034
carbonic acid;bis(2-(2,4-dimethylphenyl)guanidine)
CID 45049466
3-hydroxybutan-2-one;1,2,4-trimethylbenzene
CID 153375411
N-(4-methylphenyl)-N'-(2-methyl-5-prop-1-en-2-ylphenyl)ethanimidamide
CID 143756713

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one (CID 142909705) is 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one is C=C(O)/C(=N/c1cc(C)ccc1C)C(C)=O.
What is the InChIKey of 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one?
The InChIKey is ABTFBPWOCNNDJN-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-5-6-9(2)12(7-8)14-13(10(3)15)11(4)16/h5-7,15H,3H2,1-2,4H3/b14-13-.
What are the key properties of 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one?
3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one has a molecular weight of 217.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one is sourced from PubChem (CID 142909705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).