2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid

C10H16N4O2 — CID 66190204

IUPAC2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid
SMILES[N-]=[N+]=NCCNC(C(=O)O)C1CC=CCC1
InChIInChI=1S/C10H16N4O2/c11-14-13-7-6-12-9(10(15)16)8-4-2-1-3-5-8/h1-2,8-9,12H,3-7H2,(H,15,16)
InChIKeyLBFBQTFNAMIODL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.70
Rot. Bonds6

About 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid

2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid (PubChem CID 66190204) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid
PubChem CID66190204
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid
SMILES[N-]=[N+]=NCCNC(C(=O)O)C1CC=CCC1
InChIInChI=1S/C10H16N4O2/c11-14-13-7-6-12-9(10(15)16)8-4-2-1-3-5-8/h1-2,8-9,12H,3-7H2,(H,15,16)
InChIKeyLBFBQTFNAMIODL-UHFFFAOYSA-N
XLogP1.70
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid (CID 66190204) is 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid is [N-]=[N+]=NCCNC(C(=O)O)C1CC=CCC1.
What is the InChIKey of 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid?
The InChIKey is LBFBQTFNAMIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c11-14-13-7-6-12-9(10(15)16)8-4-2-1-3-5-8/h1-2,8-9,12H,3-7H2,(H,15,16).
What are the key properties of 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid?
2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-cyclohex-3-en-1-ylacetic acid is sourced from PubChem (CID 66190204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).