2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate

C11H13N3O4 — CID 89026826

IUPAC2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate
SMILESN#CC(CCCCN=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C11H13N3O4/c12-7-10(3-1-2-4-13-8-15)11(17)18-6-5-14-9-16/h10H,1-6H2
InChIKeySLTJLVNJJAYBNP-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.51
Rot. Bonds9

About 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate

2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate (PubChem CID 89026826) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate
PubChem CID89026826
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate
SMILESN#CC(CCCCN=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C11H13N3O4/c12-7-10(3-1-2-4-13-8-15)11(17)18-6-5-14-9-16/h10H,1-6H2
InChIKeySLTJLVNJJAYBNP-UHFFFAOYSA-N
XLogP0.51
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-cyano-6-isocyanatohexanoate?
The IUPAC name of 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate (CID 89026826) is 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate.
What is the SMILES notation for 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate?
The canonical SMILES for 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate is N#CC(CCCCN=C=O)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate?
The InChIKey is SLTJLVNJJAYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-7-10(3-1-2-4-13-8-15)11(17)18-6-5-14-9-16/h10H,1-6H2.
What are the key properties of 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate?
2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate has a molecular weight of 251.24 g/mol, XLogP of 0.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 2-cyano-6-isocyanatohexanoate is sourced from PubChem (CID 89026826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).