cyclohexyl N-isocyanatocarbamate

C8H12N2O3 — CID 150846734

IUPACcyclohexyl N-isocyanatocarbamate
SMILESO=C=NNC(=O)OC1CCCCC1
InChIInChI=1S/C8H12N2O3/c11-6-9-10-8(12)13-7-4-2-1-3-5-7/h7H,1-5H2,(H,10,12)
InChIKeyKPDWEVBIOHTKRS-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.30
Rot. Bonds2

About cyclohexyl N-isocyanatocarbamate

cyclohexyl N-isocyanatocarbamate (PubChem CID 150846734) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is cyclohexyl N-isocyanatocarbamate.

Molecular Properties

Compound Namecyclohexyl N-isocyanatocarbamate
PubChem CID150846734
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namecyclohexyl N-isocyanatocarbamate
SMILESO=C=NNC(=O)OC1CCCCC1
InChIInChI=1S/C8H12N2O3/c11-6-9-10-8(12)13-7-4-2-1-3-5-7/h7H,1-5H2,(H,10,12)
InChIKeyKPDWEVBIOHTKRS-UHFFFAOYSA-N
XLogP1.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicyclononyl carbonate
CID 139618210
cyclohexyl N-aminocarbamate;dihydrochloride
CID 174604488
cyclohexyl N-cyclopentylcarbamate
CID 127539095
cyclopentyl N-methylcarbamate
CID 23548767
cyclododecyl N-cyclobutylcarbamate
CID 135210614
cyclohexyl N-(methylamino)carbamate
CID 143392202
cyclohexyl 2-isocyanatoacetate
CID 167513762
cyclohexyl N-ethylcarbamate
CID 22978796
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782
cyclopentyl N-cyclohexyloxycarbonyliminocarbamate
CID 140646211
cyclohexyl N-(oxetan-3-yl)carbamate
CID 150702100

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-isocyanatocarbamate?
The IUPAC name of cyclohexyl N-isocyanatocarbamate (CID 150846734) is cyclohexyl N-isocyanatocarbamate.
What is the SMILES notation for cyclohexyl N-isocyanatocarbamate?
The canonical SMILES for cyclohexyl N-isocyanatocarbamate is O=C=NNC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-isocyanatocarbamate?
The InChIKey is KPDWEVBIOHTKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-6-9-10-8(12)13-7-4-2-1-3-5-7/h7H,1-5H2,(H,10,12).
What are the key properties of cyclohexyl N-isocyanatocarbamate?
cyclohexyl N-isocyanatocarbamate has a molecular weight of 184.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-isocyanatocarbamate is sourced from PubChem (CID 150846734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).