3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H13NO3 — CID 107578053

IUPAC3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C#CCO)cc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C15H13NO3/c1-9-5-10(3-2-4-17)7-11(6-9)16-14(18)12-8-13(12)15(16)19/h5-7,12-13,17H,4,8H2,1H3
InChIKeyOKMHZYIYERAIJZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.85
Rot. Bonds1

About 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 107578053) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID107578053
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C#CCO)cc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C15H13NO3/c1-9-5-10(3-2-4-17)7-11(6-9)16-14(18)12-8-13(12)15(16)19/h5-7,12-13,17H,4,8H2,1H3
InChIKeyOKMHZYIYERAIJZ-UHFFFAOYSA-N
XLogP0.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578046
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 107578132
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578080
4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
CID 107578138
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578114
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 106258823
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
2-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130744616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 107578053) is 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C#CCO)cc(N2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OKMHZYIYERAIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-9-5-10(3-2-4-17)7-11(6-9)16-14(18)12-8-13(12)15(16)19/h5-7,12-13,17H,4,8H2,1H3.
What are the key properties of 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 255.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 107578053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).