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

C14H11NO3 — CID 60814839

IUPAC3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C14H11NO3/c16-6-2-4-9-3-1-5-10(7-9)15-13(17)11-8-12(11)14(15)18/h1,3,5,7,11-12,16H,6,8H2
InChIKeyYTUGVSBNMHUSKG-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.54
Rot. Bonds1

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

3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 60814839) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID60814839
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C14H11NO3/c16-6-2-4-9-3-1-5-10(7-9)15-13(17)11-8-12(11)14(15)18/h1,3,5,7,11-12,16H,6,8H2
InChIKeyYTUGVSBNMHUSKG-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.54
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)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107578053
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60815007
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
CID 60815166
2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60812852
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836089
(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218118
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 102821873
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 60814839) is 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1c1cccc(C#CCO)c1.
What is the InChIKey of 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YTUGVSBNMHUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c16-6-2-4-9-3-1-5-10(7-9)15-13(17)11-8-12(11)14(15)18/h1,3,5,7,11-12,16H,6,8H2.
What are the key properties of 3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 241.25 g/mol, XLogP of 0.54, 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)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 60814839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).