(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate

C13H22NO2+ — CID 91107180

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)[N+]2=CC2)C1
InChIInChI=1S/C13H22NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)14-6-7-14/h6,9-12H,4-5,7-8H2,1-3H3/q+1
InChIKeyVFEIJVBQUBDEFK-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.68
Rot. Bonds2

About (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate (PubChem CID 91107180) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate
PubChem CID91107180
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)[N+]2=CC2)C1
InChIInChI=1S/C13H22NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)14-6-7-14/h6,9-12H,4-5,7-8H2,1-3H3/q+1
InChIKeyVFEIJVBQUBDEFK-UHFFFAOYSA-N
XLogP2.68
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N,N-diethylcarbamate
CID 247656
(5-methyl-2-propan-2-ylcyclohexyl) N-ethylidenecarbamate
CID 57110240
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 58534256
Diethyl-carbamic acid (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl ester
CID 58534333
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 67459444
(3-methyl-3-propan-2-ylcyclohexyl) N-ethylidenecarbamate
CID 90993012
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 142844207
(5-methyl-2-propan-2-ylcyclohexyl) 2H-pyrazine-1-carboxylate
CID 153873977
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 92160202
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 92230802
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N,N-diethylcarbamate
CID 92230803

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate (CID 91107180) is (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate is CC1CCC(C(C)C)C(OC(=O)[N+]2=CC2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate?
The InChIKey is VFEIJVBQUBDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)14-6-7-14/h6,9-12H,4-5,7-8H2,1-3H3/q+1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2H-azirin-1-ium-1-carboxylate is sourced from PubChem (CID 91107180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).