5-(1-azido-3-methylbutyl)oxolan-2-one

C9H15N3O2 — CID 75971717

IUPAC5-(1-azido-3-methylbutyl)oxolan-2-one
SMILESCC(C)CC(N=[N+]=[N-])C1CCC(=O)O1
InChIInChI=1S/C9H15N3O2/c1-6(2)5-7(11-12-10)8-3-4-9(13)14-8/h6-8H,3-5H2,1-2H3
InChIKeyPLJOLGMCUVCDMY-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.42
Rot. Bonds4

About 5-(1-azido-3-methylbutyl)oxolan-2-one

5-(1-azido-3-methylbutyl)oxolan-2-one (PubChem CID 75971717) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(1-azido-3-methylbutyl)oxolan-2-one.

Molecular Properties

Compound Name5-(1-azido-3-methylbutyl)oxolan-2-one
PubChem CID75971717
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-(1-azido-3-methylbutyl)oxolan-2-one
SMILESCC(C)CC(N=[N+]=[N-])C1CCC(=O)O1
InChIInChI=1S/C9H15N3O2/c1-6(2)5-7(11-12-10)8-3-4-9(13)14-8/h6-8H,3-5H2,1-2H3
InChIKeyPLJOLGMCUVCDMY-UHFFFAOYSA-N
XLogP2.42
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azido-3-methylbutyl)oxolan-2-one?
The IUPAC name of 5-(1-azido-3-methylbutyl)oxolan-2-one (CID 75971717) is 5-(1-azido-3-methylbutyl)oxolan-2-one.
What is the SMILES notation for 5-(1-azido-3-methylbutyl)oxolan-2-one?
The canonical SMILES for 5-(1-azido-3-methylbutyl)oxolan-2-one is CC(C)CC(N=[N+]=[N-])C1CCC(=O)O1.
What is the InChIKey of 5-(1-azido-3-methylbutyl)oxolan-2-one?
The InChIKey is PLJOLGMCUVCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(2)5-7(11-12-10)8-3-4-9(13)14-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-(1-azido-3-methylbutyl)oxolan-2-one?
5-(1-azido-3-methylbutyl)oxolan-2-one has a molecular weight of 197.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azido-3-methylbutyl)oxolan-2-one is sourced from PubChem (CID 75971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).