1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one

C9H14N2O2 — CID 130542320

IUPAC1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one
SMILESC#CCC(=O)N1CCNCC(O)C1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(13)11-5-4-10-6-8(12)7-11/h1,8,10,12H,3-7H2
InChIKeyJNGUWHVOZAEZNG-UHFFFAOYSA-N
MW182.22 g/mol
LogP-1.20
Rot. Bonds1

About 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one

1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one (PubChem CID 130542320) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one
PubChem CID130542320
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one
SMILESC#CCC(=O)N1CCNCC(O)C1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(13)11-5-4-10-6-8(12)7-11/h1,8,10,12H,3-7H2
InChIKeyJNGUWHVOZAEZNG-UHFFFAOYSA-N
XLogP-1.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one?
The IUPAC name of 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one (CID 130542320) is 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one?
The canonical SMILES for 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one is C#CCC(=O)N1CCNCC(O)C1.
What is the InChIKey of 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one?
The InChIKey is JNGUWHVOZAEZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-9(13)11-5-4-10-6-8(12)7-11/h1,8,10,12H,3-7H2.
What are the key properties of 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one?
1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one has a molecular weight of 182.22 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one is sourced from PubChem (CID 130542320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).