1-(1,4-oxazepan-4-yl)but-2-yn-1-one

C9H13NO2 — CID 126990282

IUPAC1-(1,4-oxazepan-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCCOCC1
InChIInChI=1S/C9H13NO2/c1-2-4-9(11)10-5-3-7-12-8-6-10/h3,5-8H2,1H3
InChIKeyQVHGYWRZAQEART-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.26
Rot. Bonds

About 1-(1,4-oxazepan-4-yl)but-2-yn-1-one

1-(1,4-oxazepan-4-yl)but-2-yn-1-one (PubChem CID 126990282) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1,4-oxazepan-4-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(1,4-oxazepan-4-yl)but-2-yn-1-one
PubChem CID126990282
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(1,4-oxazepan-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCCOCC1
InChIInChI=1S/C9H13NO2/c1-2-4-9(11)10-5-3-7-12-8-6-10/h3,5-8H2,1H3
InChIKeyQVHGYWRZAQEART-UHFFFAOYSA-N
XLogP0.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one
CID 107990828
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-bromo-1-(1,4-oxazepan-4-yl)ethanone
CID 63679551
3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 62974544
2-(1,4-oxazepan-4-yl)prop-2-enamide
CID 171431414

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxazepan-4-yl)but-2-yn-1-one?
The IUPAC name of 1-(1,4-oxazepan-4-yl)but-2-yn-1-one (CID 126990282) is 1-(1,4-oxazepan-4-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(1,4-oxazepan-4-yl)but-2-yn-1-one?
The canonical SMILES for 1-(1,4-oxazepan-4-yl)but-2-yn-1-one is CC#CC(=O)N1CCCOCC1.
What is the InChIKey of 1-(1,4-oxazepan-4-yl)but-2-yn-1-one?
The InChIKey is QVHGYWRZAQEART-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-9(11)10-5-3-7-12-8-6-10/h3,5-8H2,1H3.
What are the key properties of 1-(1,4-oxazepan-4-yl)but-2-yn-1-one?
1-(1,4-oxazepan-4-yl)but-2-yn-1-one has a molecular weight of 167.21 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxazepan-4-yl)but-2-yn-1-one is sourced from PubChem (CID 126990282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).