2-isocyanatoethyl 6-isocyanatohexanoate

C10H14N2O4 — CID 14401190

IUPAC2-isocyanatoethyl 6-isocyanatohexanoate
SMILESO=C=NCCCCCC(=O)OCCN=C=O
InChIInChI=1S/C10H14N2O4/c13-8-11-5-3-1-2-4-10(15)16-7-6-12-9-14/h1-7H2
InChIKeyFOFAFZQEBUTRKU-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.76
Rot. Bonds9

About 2-isocyanatoethyl 6-isocyanatohexanoate

2-isocyanatoethyl 6-isocyanatohexanoate (PubChem CID 14401190) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-isocyanatoethyl 6-isocyanatohexanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 6-isocyanatohexanoate
PubChem CID14401190
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-isocyanatoethyl 6-isocyanatohexanoate
SMILESO=C=NCCCCCC(=O)OCCN=C=O
InChIInChI=1S/C10H14N2O4/c13-8-11-5-3-1-2-4-10(15)16-7-6-12-9-14/h1-7H2
InChIKeyFOFAFZQEBUTRKU-UHFFFAOYSA-N
XLogP0.76
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-isocyanatohexanoate?
The IUPAC name of 2-isocyanatoethyl 6-isocyanatohexanoate (CID 14401190) is 2-isocyanatoethyl 6-isocyanatohexanoate.
What is the SMILES notation for 2-isocyanatoethyl 6-isocyanatohexanoate?
The canonical SMILES for 2-isocyanatoethyl 6-isocyanatohexanoate is O=C=NCCCCCC(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 6-isocyanatohexanoate?
The InChIKey is FOFAFZQEBUTRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-8-11-5-3-1-2-4-10(15)16-7-6-12-9-14/h1-7H2.
What are the key properties of 2-isocyanatoethyl 6-isocyanatohexanoate?
2-isocyanatoethyl 6-isocyanatohexanoate has a molecular weight of 226.23 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 6-isocyanatohexanoate is sourced from PubChem (CID 14401190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).