[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea

C11H19N3O — CID 92526529

IUPAC[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@H]1CC2CCC1CC2
InChIInChI=1S/C11H19N3O/c1-7(13-14-11(12)15)10-6-8-2-4-9(10)5-3-8/h8-10H,2-6H2,1H3,(H3,12,14,15)/b13-7-/t8?,9?,10-/m1/s1
InChIKeySMFGICBZVLOMMN-FUDFKCTISA-N
MW209.29 g/mol
LogP1.86
Rot. Bonds2

About [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea

[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea (PubChem CID 92526529) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
PubChem CID92526529
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@H]1CC2CCC1CC2
InChIInChI=1S/C11H19N3O/c1-7(13-14-11(12)15)10-6-8-2-4-9(10)5-3-8/h8-10H,2-6H2,1H3,(H3,12,14,15)/b13-7-/t8?,9?,10-/m1/s1
InChIKeySMFGICBZVLOMMN-FUDFKCTISA-N
XLogP1.86
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea (CID 92526529) is [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea is C/C(=N/NC(N)=O)[C@H]1CC2CCC1CC2.
What is the InChIKey of [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea?
The InChIKey is SMFGICBZVLOMMN-FUDFKCTISA-N. The full InChI is InChI=1S/C11H19N3O/c1-7(13-14-11(12)15)10-6-8-2-4-9(10)5-3-8/h8-10H,2-6H2,1H3,(H3,12,14,15)/b13-7-/t8?,9?,10-/m1/s1.
What are the key properties of [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea?
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea has a molecular weight of 209.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea is sourced from PubChem (CID 92526529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).