ethyl 5-azidopentanoate;prop-1-yne

C10H17N3O2 — CID 167542550

IUPACethyl 5-azidopentanoate;prop-1-yne
SMILESC#CC.CCOC(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C7H13N3O2.C3H4/c1-2-12-7(11)5-3-4-6-9-10-8;1-3-2/h2-6H2,1H3;1H,2H3
InChIKeyBJNHSCNLCUOLDH-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.67
Rot. Bonds6

About ethyl 5-azidopentanoate;prop-1-yne

ethyl 5-azidopentanoate;prop-1-yne (PubChem CID 167542550) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 5-azidopentanoate;prop-1-yne.

Molecular Properties

Compound Nameethyl 5-azidopentanoate;prop-1-yne
PubChem CID167542550
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 5-azidopentanoate;prop-1-yne
SMILESC#CC.CCOC(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C7H13N3O2.C3H4/c1-2-12-7(11)5-3-4-6-9-10-8;1-3-2/h2-6H2,1H3;1H,2H3
InChIKeyBJNHSCNLCUOLDH-UHFFFAOYSA-N
XLogP2.67
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
CID 163846395
diethyl hexanedioate
CID 160747628
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CID 123227762
2-azidoethyl octadecanoate
CID 141274315
diethyl icosanedioate
CID 5058538
ethyl 6-nitrosohexanoate
CID 123851360
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
2-azido-7-ethoxy-7-oxoheptanoic acid
CID 139368374
sodium;diethyl decanedioate;hydride
CID 173076435
methyl 12-azido-3-oxododecanoate
CID 166511245
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-azidopentanoate;prop-1-yne?
The IUPAC name of ethyl 5-azidopentanoate;prop-1-yne (CID 167542550) is ethyl 5-azidopentanoate;prop-1-yne.
What is the SMILES notation for ethyl 5-azidopentanoate;prop-1-yne?
The canonical SMILES for ethyl 5-azidopentanoate;prop-1-yne is C#CC.CCOC(=O)CCCCN=[N+]=[N-].
What is the InChIKey of ethyl 5-azidopentanoate;prop-1-yne?
The InChIKey is BJNHSCNLCUOLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2.C3H4/c1-2-12-7(11)5-3-4-6-9-10-8;1-3-2/h2-6H2,1H3;1H,2H3.
What are the key properties of ethyl 5-azidopentanoate;prop-1-yne?
ethyl 5-azidopentanoate;prop-1-yne has a molecular weight of 211.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-azidopentanoate;prop-1-yne is sourced from PubChem (CID 167542550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).