ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium

C11H17N2O2+ — CID 87690239

IUPACethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium
SMILESCC[N+](=C=O)C1CCCC(CN=C=O)C1
InChIInChI=1S/C11H17N2O2/c1-2-13(9-15)11-5-3-4-10(6-11)7-12-8-14/h10-11H,2-7H2,1H3/q+1
InChIKeyKNGSBISNBQFOCG-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.25
Rot. Bonds4

About ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium

ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium (PubChem CID 87690239) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium.

Molecular Properties

Compound Nameethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium
PubChem CID87690239
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Nameethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium
SMILESCC[N+](=C=O)C1CCCC(CN=C=O)C1
InChIInChI=1S/C11H17N2O2/c1-2-13(9-15)11-5-3-4-10(6-11)7-12-8-14/h10-11H,2-7H2,1H3/q+1
InChIKeyKNGSBISNBQFOCG-UHFFFAOYSA-N
XLogP1.25
TPSA49.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium?
The IUPAC name of ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium (CID 87690239) is ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium.
What is the SMILES notation for ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium?
The canonical SMILES for ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium is CC[N+](=C=O)C1CCCC(CN=C=O)C1.
What is the InChIKey of ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium?
The InChIKey is KNGSBISNBQFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2/c1-2-13(9-15)11-5-3-4-10(6-11)7-12-8-14/h10-11H,2-7H2,1H3/q+1.
What are the key properties of ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium?
ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium has a molecular weight of 209.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium is sourced from PubChem (CID 87690239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).