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

C15H15NO3 — CID 60813661

IUPAC1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccccc1C#CCO
InChIInChI=1S/C15H15NO3/c17-11-5-7-12-6-1-2-8-13(12)16-14(18)9-3-4-10-15(16)19/h1-2,6,8,17H,3-4,9-11H2
InChIKeyCKKQIDXEADMXQQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.46
Rot. Bonds1

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

1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (PubChem CID 60813661) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
PubChem CID60813661
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccccc1C#CCO
InChIInChI=1S/C15H15NO3/c17-11-5-7-12-6-1-2-8-13(12)16-14(18)9-3-4-10-15(16)19/h1-2,6,8,17H,3-4,9-11H2
InChIKeyCKKQIDXEADMXQQ-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'}

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

1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
1-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 60813659
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
CID 60813162
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60815007
2-[2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303967
6-[2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 60999080
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]piperidine-2,6-dione
CID 60813326
2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
CID 62534780
1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 81275521
3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690036
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione (CID 60813661) is 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is O=C1CCCCC(=O)N1c1ccccc1C#CCO.
What is the InChIKey of 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
The InChIKey is CKKQIDXEADMXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-11-5-7-12-6-1-2-8-13(12)16-14(18)9-3-4-10-15(16)19/h1-2,6,8,17H,3-4,9-11H2.
What are the key properties of 1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione?
1-[2-(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-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione is sourced from PubChem (CID 60813661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).