4-azidopentyl acetate

C7H13N3O2 — CID 118324349

IUPAC4-azidopentyl acetate
SMILESCC(=O)OCCCC(C)N=[N+]=[N-]
InChIInChI=1S/C7H13N3O2/c1-6(9-10-8)4-3-5-12-7(2)11/h6H,3-5H2,1-2H3
InChIKeyPVMVTYCCJAOEEL-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.03
Rot. Bonds5

About 4-azidopentyl acetate

4-azidopentyl acetate (PubChem CID 118324349) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-azidopentyl acetate.

Molecular Properties

Compound Name4-azidopentyl acetate
PubChem CID118324349
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-azidopentyl acetate
SMILESCC(=O)OCCCC(C)N=[N+]=[N-]
InChIInChI=1S/C7H13N3O2/c1-6(9-10-8)4-3-5-12-7(2)11/h6H,3-5H2,1-2H3
InChIKeyPVMVTYCCJAOEEL-UHFFFAOYSA-N
XLogP2.03
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.03
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

(12-azido-12-methoxydodecyl) acetate
CID 23652046
(4-azido-5-phenylselanylpentyl) acetate
CID 10639798
5-azidopentyl acetate
CID 11159583
(2S)-2-azidononane
CID 102115708
(2R)-2-azidohexadecane
CID 174670947
1,4-diazidopentane
CID 10820774
4-chlorododecyl acetate
CID 527902
3-chloropropyl acetate;phosphane
CID 88684700
6-methylheptyl acetate
CID 175958030
5,5-dichloropentyl acetate
CID 57290861
[(8S)-8-methyldecyl] acetate
CID 139653084
5-chloroheptyl acetate
CID 527863

Frequently Asked Questions

What is the IUPAC name of 4-azidopentyl acetate?
The IUPAC name of 4-azidopentyl acetate (CID 118324349) is 4-azidopentyl acetate.
What is the SMILES notation for 4-azidopentyl acetate?
The canonical SMILES for 4-azidopentyl acetate is CC(=O)OCCCC(C)N=[N+]=[N-].
What is the InChIKey of 4-azidopentyl acetate?
The InChIKey is PVMVTYCCJAOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-6(9-10-8)4-3-5-12-7(2)11/h6H,3-5H2,1-2H3.
What are the key properties of 4-azidopentyl acetate?
4-azidopentyl acetate has a molecular weight of 171.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidopentyl acetate is sourced from PubChem (CID 118324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).