azidomethyl 3-methylbutanoate

C6H11N3O2 — CID 152605157

IUPACazidomethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCN=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-5(2)3-6(10)11-4-8-9-7/h5H,3-4H2,1-2H3
InChIKeyYYIOJOYHXYBRRV-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.84
Rot. Bonds4

About azidomethyl 3-methylbutanoate

azidomethyl 3-methylbutanoate (PubChem CID 152605157) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is azidomethyl 3-methylbutanoate.

Molecular Properties

Compound Nameazidomethyl 3-methylbutanoate
PubChem CID152605157
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Nameazidomethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCN=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-5(2)3-6(10)11-4-8-9-7/h5H,3-4H2,1-2H3
InChIKeyYYIOJOYHXYBRRV-UHFFFAOYSA-N
XLogP1.84
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.84
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 azidomethyl 3-methylbutanoate?
The IUPAC name of azidomethyl 3-methylbutanoate (CID 152605157) is azidomethyl 3-methylbutanoate.
What is the SMILES notation for azidomethyl 3-methylbutanoate?
The canonical SMILES for azidomethyl 3-methylbutanoate is CC(C)CC(=O)OCN=[N+]=[N-].
What is the InChIKey of azidomethyl 3-methylbutanoate?
The InChIKey is YYIOJOYHXYBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-5(2)3-6(10)11-4-8-9-7/h5H,3-4H2,1-2H3.
What are the key properties of azidomethyl 3-methylbutanoate?
azidomethyl 3-methylbutanoate has a molecular weight of 157.17 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethyl 3-methylbutanoate is sourced from PubChem (CID 152605157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).