methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate

C12H23N3O2 — CID 21431238

IUPACmethyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1(/N=N/C(C)(C)C)CCCCC1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)14-15-12(13-10(16)17-4)8-6-5-7-9-12/h5-9H2,1-4H3,(H,13,16)/b15-14+
InChIKeyLWWZNQULWUBEKH-CCEZHUSRSA-N
MW241.33 g/mol
LogP3.25
Rot. Bonds2

About methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate

methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate (PubChem CID 21431238) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate
PubChem CID21431238
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namemethyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1(/N=N/C(C)(C)C)CCCCC1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)14-15-12(13-10(16)17-4)8-6-5-7-9-12/h5-9H2,1-4H3,(H,13,16)/b15-14+
InChIKeyLWWZNQULWUBEKH-CCEZHUSRSA-N
XLogP3.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate?
The IUPAC name of methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate (CID 21431238) is methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate?
The canonical SMILES for methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate is COC(=O)NC1(/N=N/C(C)(C)C)CCCCC1.
What is the InChIKey of methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate?
The InChIKey is LWWZNQULWUBEKH-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-11(2,3)14-15-12(13-10(16)17-4)8-6-5-7-9-12/h5-9H2,1-4H3,(H,13,16)/b15-14+.
What are the key properties of methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate?
methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(tert-butyldiazenyl)cyclohexyl]carbamate is sourced from PubChem (CID 21431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).