3-pent-4-ynyl-1,3-oxazinan-2-one

C9H13NO2 — CID 106220358

IUPAC3-pent-4-ynyl-1,3-oxazinan-2-one
SMILESC#CCCCN1CCCOC1=O
InChIInChI=1S/C9H13NO2/c1-2-3-4-6-10-7-5-8-12-9(10)11/h1H,3-8H2
InChIKeySQUZDTBTGRBRBL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.24
Rot. Bonds3

About 3-pent-4-ynyl-1,3-oxazinan-2-one

3-pent-4-ynyl-1,3-oxazinan-2-one (PubChem CID 106220358) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-pent-4-ynyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-pent-4-ynyl-1,3-oxazinan-2-one
PubChem CID106220358
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-pent-4-ynyl-1,3-oxazinan-2-one
SMILESC#CCCCN1CCCOC1=O
InChIInChI=1S/C9H13NO2/c1-2-3-4-6-10-7-5-8-12-9(10)11/h1H,3-8H2
InChIKeySQUZDTBTGRBRBL-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Prop-2-ynyl piperidine-1-carboxylate
CID 14567694
3-Butyl-1,3-oxazinan-2-one
CID 13795981
6-Ethynyl-3-methyl-1,3-oxazinan-2-one
CID 88889842
5-Ethynyl-3-methyl-1,3-oxazinan-2-one
CID 89446165
But-3-ynyl piperidine-1-carboxylate
CID 91059249
Prop-2-ynyl piperidine-1-carboxylate;dihydrochloride
CID 140043232
But-2-ynyl piperidine-1-carboxylate
CID 141175613
Pent-2-ynyl piperidine-1-carboxylate
CID 154356710
Ethyl 4-but-3-ynyl-4-methylpiperazin-4-ium-1-carboxylate
CID 24842304
3-Prop-2-ynyl-1,3-oxazinan-2-one
CID 61343041
3-(2-Methylbut-3-yn-2-yl)-1,3-oxazinan-2-one
CID 64004857
3-But-3-ynyl-1,3-oxazinan-2-one
CID 64068932

Frequently Asked Questions

What is the IUPAC name of 3-pent-4-ynyl-1,3-oxazinan-2-one?
The IUPAC name of 3-pent-4-ynyl-1,3-oxazinan-2-one (CID 106220358) is 3-pent-4-ynyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-pent-4-ynyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-pent-4-ynyl-1,3-oxazinan-2-one is C#CCCCN1CCCOC1=O.
What is the InChIKey of 3-pent-4-ynyl-1,3-oxazinan-2-one?
The InChIKey is SQUZDTBTGRBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-4-6-10-7-5-8-12-9(10)11/h1H,3-8H2.
What are the key properties of 3-pent-4-ynyl-1,3-oxazinan-2-one?
3-pent-4-ynyl-1,3-oxazinan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-ynyl-1,3-oxazinan-2-one is sourced from PubChem (CID 106220358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).