[3-(isocyanatomethyl)cyclohexyl] cyanate

C9H12N2O2 — CID 154512090

IUPAC[3-(isocyanatomethyl)cyclohexyl] cyanate
SMILESN#COC1CCCC(CN=C=O)C1
InChIInChI=1S/C9H12N2O2/c10-6-13-9-3-1-2-8(4-9)5-11-7-12/h8-9H,1-5H2
InChIKeySIWVKIJRLZYGNS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.38
Rot. Bonds3

About [3-(isocyanatomethyl)cyclohexyl] cyanate

[3-(isocyanatomethyl)cyclohexyl] cyanate (PubChem CID 154512090) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is [3-(isocyanatomethyl)cyclohexyl] cyanate.

Molecular Properties

Compound Name[3-(isocyanatomethyl)cyclohexyl] cyanate
PubChem CID154512090
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name[3-(isocyanatomethyl)cyclohexyl] cyanate
SMILESN#COC1CCCC(CN=C=O)C1
InChIInChI=1S/C9H12N2O2/c10-6-13-9-3-1-2-8(4-9)5-11-7-12/h8-9H,1-5H2
InChIKeySIWVKIJRLZYGNS-UHFFFAOYSA-N
XLogP1.38
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 [3-(isocyanatomethyl)cyclohexyl] cyanate?
The IUPAC name of [3-(isocyanatomethyl)cyclohexyl] cyanate (CID 154512090) is [3-(isocyanatomethyl)cyclohexyl] cyanate.
What is the SMILES notation for [3-(isocyanatomethyl)cyclohexyl] cyanate?
The canonical SMILES for [3-(isocyanatomethyl)cyclohexyl] cyanate is N#COC1CCCC(CN=C=O)C1.
What is the InChIKey of [3-(isocyanatomethyl)cyclohexyl] cyanate?
The InChIKey is SIWVKIJRLZYGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-13-9-3-1-2-8(4-9)5-11-7-12/h8-9H,1-5H2.
What are the key properties of [3-(isocyanatomethyl)cyclohexyl] cyanate?
[3-(isocyanatomethyl)cyclohexyl] cyanate has a molecular weight of 180.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(isocyanatomethyl)cyclohexyl] cyanate is sourced from PubChem (CID 154512090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).