4-azidocyclohexane-1-carboxylic acid

C7H11N3O2 — CID 23154170

IUPAC4-azidocyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=NC1CCC(C(=O)O)CC1
InChIInChI=1S/C7H11N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h5-6H,1-4H2,(H,11,12)
InChIKeyAPIATWTVGOEUSS-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.94
Rot. Bonds2

About 4-azidocyclohexane-1-carboxylic acid

4-azidocyclohexane-1-carboxylic acid (PubChem CID 23154170) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-azidocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-azidocyclohexane-1-carboxylic acid
PubChem CID23154170
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-azidocyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=NC1CCC(C(=O)O)CC1
InChIInChI=1S/C7H11N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h5-6H,1-4H2,(H,11,12)
InChIKeyAPIATWTVGOEUSS-UHFFFAOYSA-N
XLogP1.94
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 4-azidocyclohexane-1-carboxylic acid?
The IUPAC name of 4-azidocyclohexane-1-carboxylic acid (CID 23154170) is 4-azidocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-azidocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-azidocyclohexane-1-carboxylic acid is [N-]=[N+]=NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-azidocyclohexane-1-carboxylic acid?
The InChIKey is APIATWTVGOEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h5-6H,1-4H2,(H,11,12).
What are the key properties of 4-azidocyclohexane-1-carboxylic acid?
4-azidocyclohexane-1-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidocyclohexane-1-carboxylic acid is sourced from PubChem (CID 23154170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).