2-azidoethyl 5-azido-4-methylpentanoate

C8H14N6O2 — CID 118043520

IUPAC2-azidoethyl 5-azido-4-methylpentanoate
SMILESCC(CCC(=O)OCCN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H14N6O2/c1-7(6-12-14-10)2-3-8(15)16-5-4-11-13-9/h7H,2-6H2,1H3
InChIKeyNUCDDQBYGOVCKI-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.57
Rot. Bonds8

About 2-azidoethyl 5-azido-4-methylpentanoate

2-azidoethyl 5-azido-4-methylpentanoate (PubChem CID 118043520) has the molecular formula C8H14N6O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-azidoethyl 5-azido-4-methylpentanoate.

Molecular Properties

Compound Name2-azidoethyl 5-azido-4-methylpentanoate
PubChem CID118043520
Molecular FormulaC8H14N6O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name2-azidoethyl 5-azido-4-methylpentanoate
SMILESCC(CCC(=O)OCCN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H14N6O2/c1-7(6-12-14-10)2-3-8(15)16-5-4-11-13-9/h7H,2-6H2,1H3
InChIKeyNUCDDQBYGOVCKI-UHFFFAOYSA-N
XLogP2.57
TPSA123.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl 5-azido-4-methylpentanoate?
The IUPAC name of 2-azidoethyl 5-azido-4-methylpentanoate (CID 118043520) is 2-azidoethyl 5-azido-4-methylpentanoate.
What is the SMILES notation for 2-azidoethyl 5-azido-4-methylpentanoate?
The canonical SMILES for 2-azidoethyl 5-azido-4-methylpentanoate is CC(CCC(=O)OCCN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of 2-azidoethyl 5-azido-4-methylpentanoate?
The InChIKey is NUCDDQBYGOVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2/c1-7(6-12-14-10)2-3-8(15)16-5-4-11-13-9/h7H,2-6H2,1H3.
What are the key properties of 2-azidoethyl 5-azido-4-methylpentanoate?
2-azidoethyl 5-azido-4-methylpentanoate has a molecular weight of 226.24 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl 5-azido-4-methylpentanoate is sourced from PubChem (CID 118043520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).