acetyl 2-azidobutanoate

C6H9N3O3 — CID 75409795

IUPACacetyl 2-azidobutanoate
SMILESCCC(N=[N+]=[N-])C(=O)OC(C)=O
InChIInChI=1S/C6H9N3O3/c1-3-5(8-9-7)6(11)12-4(2)10/h5H,3H2,1-2H3
InChIKeyCOLJUGGQUVCJFJ-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.16
Rot. Bonds3

About acetyl 2-azidobutanoate

acetyl 2-azidobutanoate (PubChem CID 75409795) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is acetyl 2-azidobutanoate.

Molecular Properties

Compound Nameacetyl 2-azidobutanoate
PubChem CID75409795
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameacetyl 2-azidobutanoate
SMILESCCC(N=[N+]=[N-])C(=O)OC(C)=O
InChIInChI=1S/C6H9N3O3/c1-3-5(8-9-7)6(11)12-4(2)10/h5H,3H2,1-2H3
InChIKeyCOLJUGGQUVCJFJ-UHFFFAOYSA-N
XLogP1.16
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-azidopropanoate
CID 15266179
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 2-azidohexanoate
CID 22742063
(2S)-3-amino-2-azidopropanoic acid
CID 11579126
4-azidopentyl acetate
CID 118324349
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
ethyl (2R,3R)-3-azido-2-hydroxybutanoate
CID 10866810
dimethyl 2-azido-5-bromohexanedioate
CID 11426390
2-azidopent-4-enoic acid
CID 77132005
2-azido-3-hydroxypropanoic acid
CID 54415353
ethyl 3-acetyloxy-2-azidohexanoate
CID 12541115

Frequently Asked Questions

What is the IUPAC name of acetyl 2-azidobutanoate?
The IUPAC name of acetyl 2-azidobutanoate (CID 75409795) is acetyl 2-azidobutanoate.
What is the SMILES notation for acetyl 2-azidobutanoate?
The canonical SMILES for acetyl 2-azidobutanoate is CCC(N=[N+]=[N-])C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-azidobutanoate?
The InChIKey is COLJUGGQUVCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-3-5(8-9-7)6(11)12-4(2)10/h5H,3H2,1-2H3.
What are the key properties of acetyl 2-azidobutanoate?
acetyl 2-azidobutanoate has a molecular weight of 171.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-azidobutanoate is sourced from PubChem (CID 75409795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).