(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol

C8H15N3O — CID 59107300

IUPAC(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol
SMILESC[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](O)C[C@@H]1C
InChIInChI=1S/C8H15N3O/c1-5-3-7(10-11-9)8(12)4-6(5)2/h5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyTTZGATNXXPILGR-ULAWRXDQSA-N
MW169.23 g/mol
LogP2.09
Rot. Bonds1

About (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol

(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol (PubChem CID 59107300) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol
PubChem CID59107300
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol
SMILESC[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](O)C[C@@H]1C
InChIInChI=1S/C8H15N3O/c1-5-3-7(10-11-9)8(12)4-6(5)2/h5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyTTZGATNXXPILGR-ULAWRXDQSA-N
XLogP2.09
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.09
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 (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol?
The IUPAC name of (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol (CID 59107300) is (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol is C[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](O)C[C@@H]1C.
What is the InChIKey of (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol?
The InChIKey is TTZGATNXXPILGR-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5-3-7(10-11-9)8(12)4-6(5)2/h5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol?
(1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol has a molecular weight of 169.23 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2-azido-4,5-dimethylcyclohexan-1-ol is sourced from PubChem (CID 59107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).