3-pent-1-yn-3-yl-1,3-oxazinan-2-one

C9H13NO2 — CID 106226498

IUPAC3-pent-1-yn-3-yl-1,3-oxazinan-2-one
SMILESC#CC(CC)N1CCCOC1=O
InChIInChI=1S/C9H13NO2/c1-3-8(4-2)10-6-5-7-12-9(10)11/h1,8H,4-7H2,2H3
InChIKeyJBVQQBLGQOATIA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.24
Rot. Bonds2

About 3-pent-1-yn-3-yl-1,3-oxazinan-2-one

3-pent-1-yn-3-yl-1,3-oxazinan-2-one (PubChem CID 106226498) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-pent-1-yn-3-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-pent-1-yn-3-yl-1,3-oxazinan-2-one
PubChem CID106226498
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-pent-1-yn-3-yl-1,3-oxazinan-2-one
SMILESC#CC(CC)N1CCCOC1=O
InChIInChI=1S/C9H13NO2/c1-3-8(4-2)10-6-5-7-12-9(10)11/h1,8H,4-7H2,2H3
InChIKeyJBVQQBLGQOATIA-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.24
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

3-(methylamino)-1-pent-1-yn-3-ylpiperidin-2-one
CID 106224372
1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione
CID 106225119
1-pent-1-yn-3-ylpyrrolidine
CID 90908432
3-(1-fluoropropyl)-1,3-oxazolidin-2-one
CID 138733898
1-pent-1-yn-3-ylazepane-2,7-dione
CID 106226536
3-(3-ethylpentyl)-1,3-oxazepan-2-one
CID 70290661
3-(cyclopropylamino)-1-pent-1-yn-3-ylpyrrolidin-2-one
CID 106224382
3-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-oxazinan-2-one
CID 104550724
3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
CID 106223844
3-[(2-oxo-1,3-oxazinan-3-yl)methyl]pentanoic acid
CID 81073507
3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione
CID 106226501
3-but-1-ynyl-1,3-oxazolidin-2-one
CID 19909896

Frequently Asked Questions

What is the IUPAC name of 3-pent-1-yn-3-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-pent-1-yn-3-yl-1,3-oxazinan-2-one (CID 106226498) is 3-pent-1-yn-3-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-pent-1-yn-3-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-pent-1-yn-3-yl-1,3-oxazinan-2-one is C#CC(CC)N1CCCOC1=O.
What is the InChIKey of 3-pent-1-yn-3-yl-1,3-oxazinan-2-one?
The InChIKey is JBVQQBLGQOATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8(4-2)10-6-5-7-12-9(10)11/h1,8H,4-7H2,2H3.
What are the key properties of 3-pent-1-yn-3-yl-1,3-oxazinan-2-one?
3-pent-1-yn-3-yl-1,3-oxazinan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-1-yn-3-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 106226498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).