[2-(4-isocyanatobutyl)cyclohexyl] cyanate

C12H18N2O2 — CID 87965568

IUPAC[2-(4-isocyanatobutyl)cyclohexyl] cyanate
SMILESN#COC1CCCCC1CCCCN=C=O
InChIInChI=1S/C12H18N2O2/c13-9-16-12-7-2-1-5-11(12)6-3-4-8-14-10-15/h11-12H,1-8H2
InChIKeyQYIAHEPCEPEURQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.55
Rot. Bonds6

About [2-(4-isocyanatobutyl)cyclohexyl] cyanate

[2-(4-isocyanatobutyl)cyclohexyl] cyanate (PubChem CID 87965568) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [2-(4-isocyanatobutyl)cyclohexyl] cyanate.

Molecular Properties

Compound Name[2-(4-isocyanatobutyl)cyclohexyl] cyanate
PubChem CID87965568
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[2-(4-isocyanatobutyl)cyclohexyl] cyanate
SMILESN#COC1CCCCC1CCCCN=C=O
InChIInChI=1S/C12H18N2O2/c13-9-16-12-7-2-1-5-11(12)6-3-4-8-14-10-15/h11-12H,1-8H2
InChIKeyQYIAHEPCEPEURQ-UHFFFAOYSA-N
XLogP2.55
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-(4-isocyanatobutyl)cyclohexyl] cyanate?
The IUPAC name of [2-(4-isocyanatobutyl)cyclohexyl] cyanate (CID 87965568) is [2-(4-isocyanatobutyl)cyclohexyl] cyanate.
What is the SMILES notation for [2-(4-isocyanatobutyl)cyclohexyl] cyanate?
The canonical SMILES for [2-(4-isocyanatobutyl)cyclohexyl] cyanate is N#COC1CCCCC1CCCCN=C=O.
What is the InChIKey of [2-(4-isocyanatobutyl)cyclohexyl] cyanate?
The InChIKey is QYIAHEPCEPEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-9-16-12-7-2-1-5-11(12)6-3-4-8-14-10-15/h11-12H,1-8H2.
What are the key properties of [2-(4-isocyanatobutyl)cyclohexyl] cyanate?
[2-(4-isocyanatobutyl)cyclohexyl] cyanate has a molecular weight of 222.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-isocyanatobutyl)cyclohexyl] cyanate is sourced from PubChem (CID 87965568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).