cyclohexyl 3-isocyanobenzoate

C14H15NO2 — CID 101028151

IUPACcyclohexyl 3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C14H15NO2/c1-15-12-7-5-6-11(10-12)14(16)17-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9H2
InChIKeyMFYOBXVNWGOLPU-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.73
Rot. Bonds2

About cyclohexyl 3-isocyanobenzoate

cyclohexyl 3-isocyanobenzoate (PubChem CID 101028151) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is cyclohexyl 3-isocyanobenzoate.

Molecular Properties

Compound Namecyclohexyl 3-isocyanobenzoate
PubChem CID101028151
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namecyclohexyl 3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C14H15NO2/c1-15-12-7-5-6-11(10-12)14(16)17-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9H2
InChIKeyMFYOBXVNWGOLPU-UHFFFAOYSA-N
XLogP3.73
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 3-bromobenzoate
CID 59510745
cyclopentyl 3-hydroxybenzoate
CID 82096879
cyclobutyl 3-methylbenzoate
CID 530470
cyclopentyl 3-(carbamoylamino)benzoate
CID 47128803
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
CID 97011530
CID 87698819
CID 87698819
cyclopentyl 4-fluorobenzoate
CID 579482
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-isocyanobenzoate?
The IUPAC name of cyclohexyl 3-isocyanobenzoate (CID 101028151) is cyclohexyl 3-isocyanobenzoate.
What is the SMILES notation for cyclohexyl 3-isocyanobenzoate?
The canonical SMILES for cyclohexyl 3-isocyanobenzoate is [C-]#[N+]c1cccc(C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl 3-isocyanobenzoate?
The InChIKey is MFYOBXVNWGOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-15-12-7-5-6-11(10-12)14(16)17-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9H2.
What are the key properties of cyclohexyl 3-isocyanobenzoate?
cyclohexyl 3-isocyanobenzoate has a molecular weight of 229.28 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-isocyanobenzoate is sourced from PubChem (CID 101028151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).