2-isocyanatoethyl 6-cyanato-2-methylhexanoate

C11H16N2O4 — CID 58113061

IUPAC2-isocyanatoethyl 6-cyanato-2-methylhexanoate
SMILESCC(CCCCOC#N)C(=O)OCCN=C=O
InChIInChI=1S/C11H16N2O4/c1-10(4-2-3-6-16-8-12)11(15)17-7-5-13-9-14/h10H,2-7H2,1H3
InChIKeyFHCOTCSXCFBLNJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.17
Rot. Bonds9

About 2-isocyanatoethyl 6-cyanato-2-methylhexanoate

2-isocyanatoethyl 6-cyanato-2-methylhexanoate (PubChem CID 58113061) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-isocyanatoethyl 6-cyanato-2-methylhexanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 6-cyanato-2-methylhexanoate
PubChem CID58113061
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-isocyanatoethyl 6-cyanato-2-methylhexanoate
SMILESCC(CCCCOC#N)C(=O)OCCN=C=O
InChIInChI=1S/C11H16N2O4/c1-10(4-2-3-6-16-8-12)11(15)17-7-5-13-9-14/h10H,2-7H2,1H3
InChIKeyFHCOTCSXCFBLNJ-UHFFFAOYSA-N
XLogP1.17
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-isocyanatoethyl 6-cyanato-2-methylhexanoate?
The IUPAC name of 2-isocyanatoethyl 6-cyanato-2-methylhexanoate (CID 58113061) is 2-isocyanatoethyl 6-cyanato-2-methylhexanoate.
What is the SMILES notation for 2-isocyanatoethyl 6-cyanato-2-methylhexanoate?
The canonical SMILES for 2-isocyanatoethyl 6-cyanato-2-methylhexanoate is CC(CCCCOC#N)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 6-cyanato-2-methylhexanoate?
The InChIKey is FHCOTCSXCFBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-10(4-2-3-6-16-8-12)11(15)17-7-5-13-9-14/h10H,2-7H2,1H3.
What are the key properties of 2-isocyanatoethyl 6-cyanato-2-methylhexanoate?
2-isocyanatoethyl 6-cyanato-2-methylhexanoate has a molecular weight of 240.26 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 6-cyanato-2-methylhexanoate is sourced from PubChem (CID 58113061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).