trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane

C10H17N3 — CID 59465432

IUPACtrans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane
SMILESC=CC[C@@H]1CCCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H17N3/c1-2-6-9-7-4-3-5-8-10(9)12-13-11/h2,9-10H,1,3-8H2/t9-,10+/m1/s1
InChIKeyIFOWDXORQIWNSF-ZJUUUORDSA-N
MW179.27 g/mol
LogP3.82
Rot. Bonds3

About trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane

trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane (PubChem CID 59465432) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane
PubChem CID59465432
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Nametrans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane
SMILESC=CC[C@@H]1CCCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H17N3/c1-2-6-9-7-4-3-5-8-10(9)12-13-11/h2,9-10H,1,3-8H2/t9-,10+/m1/s1
InChIKeyIFOWDXORQIWNSF-ZJUUUORDSA-N
XLogP3.82
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1S,2S)-1-azido-2-prop-2-enylcycloheptane?
The IUPAC name of trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane (CID 59465432) is trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane.
What is the SMILES notation for trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane?
The canonical SMILES for trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane is C=CC[C@@H]1CCCCC[C@@H]1N=[N+]=[N-].
What is the InChIKey of trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane?
The InChIKey is IFOWDXORQIWNSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-6-9-7-4-3-5-8-10(9)12-13-11/h2,9-10H,1,3-8H2/t9-,10+/m1/s1.
What are the key properties of trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane?
trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane has a molecular weight of 179.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-azido-2-prop-2-enylcycloheptane is sourced from PubChem (CID 59465432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).