trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane

C10H17N3O — CID 153333001

IUPACtrans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane
SMILESCC=CCO[C@@H]1CCC[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C10H17N3O/c1-2-3-7-14-10-6-4-5-9(8-10)12-13-11/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyNWTBAUDOBPSQHF-NXEZZACHSA-N
MW195.27 g/mol
LogP3.20
Rot. Bonds4

About trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane

trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane (PubChem CID 153333001) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane.

Molecular Properties

Compound Nametrans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane
PubChem CID153333001
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Nametrans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane
SMILESCC=CCO[C@@H]1CCC[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C10H17N3O/c1-2-3-7-14-10-6-4-5-9(8-10)12-13-11/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyNWTBAUDOBPSQHF-NXEZZACHSA-N
XLogP3.20
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane?
The IUPAC name of trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane (CID 153333001) is trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane.
What is the SMILES notation for trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane?
The canonical SMILES for trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane is CC=CCO[C@@H]1CCC[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane?
The InChIKey is NWTBAUDOBPSQHF-NXEZZACHSA-N. The full InChI is InChI=1S/C10H17N3O/c1-2-3-7-14-10-6-4-5-9(8-10)12-13-11/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane?
trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane has a molecular weight of 195.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-azido-3-but-2-enoxycyclohexane is sourced from PubChem (CID 153333001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).