3-azido-2-cyclohexylpropane-1,2-diol

C9H17N3O2 — CID 90978359

IUPAC3-azido-2-cyclohexylpropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)(CO)C1CCCCC1
InChIInChI=1S/C9H17N3O2/c10-12-11-6-9(14,7-13)8-4-2-1-3-5-8/h8,13-14H,1-7H2
InChIKeyZSNCAVHEGGGKAK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.60
Rot. Bonds4

About 3-azido-2-cyclohexylpropane-1,2-diol

3-azido-2-cyclohexylpropane-1,2-diol (PubChem CID 90978359) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-azido-2-cyclohexylpropane-1,2-diol.

Molecular Properties

Compound Name3-azido-2-cyclohexylpropane-1,2-diol
PubChem CID90978359
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-azido-2-cyclohexylpropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)(CO)C1CCCCC1
InChIInChI=1S/C9H17N3O2/c10-12-11-6-9(14,7-13)8-4-2-1-3-5-8/h8,13-14H,1-7H2
InChIKeyZSNCAVHEGGGKAK-UHFFFAOYSA-N
XLogP1.60
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-cyclohexylpropane-1,2-diol?
The IUPAC name of 3-azido-2-cyclohexylpropane-1,2-diol (CID 90978359) is 3-azido-2-cyclohexylpropane-1,2-diol.
What is the SMILES notation for 3-azido-2-cyclohexylpropane-1,2-diol?
The canonical SMILES for 3-azido-2-cyclohexylpropane-1,2-diol is [N-]=[N+]=NCC(O)(CO)C1CCCCC1.
What is the InChIKey of 3-azido-2-cyclohexylpropane-1,2-diol?
The InChIKey is ZSNCAVHEGGGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c10-12-11-6-9(14,7-13)8-4-2-1-3-5-8/h8,13-14H,1-7H2.
What are the key properties of 3-azido-2-cyclohexylpropane-1,2-diol?
3-azido-2-cyclohexylpropane-1,2-diol has a molecular weight of 199.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-cyclohexylpropane-1,2-diol is sourced from PubChem (CID 90978359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).