ethyl N-(1-isocyanatocyclohexyl)carbamate

C10H16N2O3 — CID 175310337

IUPACethyl N-(1-isocyanatocyclohexyl)carbamate
SMILESCCOC(=O)NC1(N=C=O)CCCCC1
InChIInChI=1S/C10H16N2O3/c1-2-15-9(14)12-10(11-8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,12,14)
InChIKeyFSPNUWDSBPRWHW-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.73
Rot. Bonds3

About ethyl N-(1-isocyanatocyclohexyl)carbamate

ethyl N-(1-isocyanatocyclohexyl)carbamate (PubChem CID 175310337) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl N-(1-isocyanatocyclohexyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-isocyanatocyclohexyl)carbamate
PubChem CID175310337
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl N-(1-isocyanatocyclohexyl)carbamate
SMILESCCOC(=O)NC1(N=C=O)CCCCC1
InChIInChI=1S/C10H16N2O3/c1-2-15-9(14)12-10(11-8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,12,14)
InChIKeyFSPNUWDSBPRWHW-UHFFFAOYSA-N
XLogP1.73
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.73
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-isocyanatocyclohexyl)carbamate?
The IUPAC name of ethyl N-(1-isocyanatocyclohexyl)carbamate (CID 175310337) is ethyl N-(1-isocyanatocyclohexyl)carbamate.
What is the SMILES notation for ethyl N-(1-isocyanatocyclohexyl)carbamate?
The canonical SMILES for ethyl N-(1-isocyanatocyclohexyl)carbamate is CCOC(=O)NC1(N=C=O)CCCCC1.
What is the InChIKey of ethyl N-(1-isocyanatocyclohexyl)carbamate?
The InChIKey is FSPNUWDSBPRWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-15-9(14)12-10(11-8-13)6-4-3-5-7-10/h2-7H2,1H3,(H,12,14).
What are the key properties of ethyl N-(1-isocyanatocyclohexyl)carbamate?
ethyl N-(1-isocyanatocyclohexyl)carbamate has a molecular weight of 212.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-isocyanatocyclohexyl)carbamate is sourced from PubChem (CID 175310337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).