1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione

C15H15NO3 — CID 60815007

IUPAC1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C15H15NO3/c17-10-4-6-12-5-3-7-13(11-12)16-14(18)8-1-2-9-15(16)19/h3,5,7,11,17H,1-2,8-10H2
InChIKeyTVEUNSSQUMENGK-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.46
Rot. Bonds1

About 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione

1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (PubChem CID 60815007) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
PubChem CID60815007
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1cccc(C#CCO)c1
InChIInChI=1S/C15H15NO3/c17-10-4-6-12-5-3-7-13(11-12)16-14(18)8-1-2-9-15(16)19/h3,5,7,11,17H,1-2,8-10H2
InChIKeyTVEUNSSQUMENGK-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.46
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

1-(3-ethynylphenyl)azepane-2,7-dione
CID 60976686
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
CID 60815166
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]piperidine-2,6-dione
CID 60813326
1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60813661
2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60812852
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
1-(3-fluorophenyl)piperidine-2,6-dione
CID 82077412
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 62909411
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
CID 60813165

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (CID 60815007) is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is O=C1CCCCC(=O)N1c1cccc(C#CCO)c1.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The InChIKey is TVEUNSSQUMENGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-10-4-6-12-5-3-7-13(11-12)16-14(18)8-1-2-9-15(16)19/h3,5,7,11,17H,1-2,8-10H2.
What are the key properties of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione has a molecular weight of 257.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is sourced from PubChem (CID 60815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).