2-(2-isocyanatoethoxymethyl)oxirane

C6H9NO3 — CID 87981814

IUPAC2-(2-isocyanatoethoxymethyl)oxirane
SMILESO=C=NCCOCC1CO1
InChIInChI=1S/C6H9NO3/c8-5-7-1-2-9-3-6-4-10-6/h6H,1-4H2
InChIKeyINUDZLISPRTSTP-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.26
Rot. Bonds5

About 2-(2-isocyanatoethoxymethyl)oxirane

2-(2-isocyanatoethoxymethyl)oxirane (PubChem CID 87981814) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxymethyl)oxirane.

Molecular Properties

Compound Name2-(2-isocyanatoethoxymethyl)oxirane
PubChem CID87981814
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-(2-isocyanatoethoxymethyl)oxirane
SMILESO=C=NCCOCC1CO1
InChIInChI=1S/C6H9NO3/c8-5-7-1-2-9-3-6-4-10-6/h6H,1-4H2
InChIKeyINUDZLISPRTSTP-UHFFFAOYSA-N
XLogP-0.26
TPSA51.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 58765936
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-(oxiran-2-ylmethoxymethyl)oxirane;oxophosphane
CID 22290133
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane
CID 174952767
2-(propoxymethyl)oxirane
CID 18406
2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxymethyl]oxirane
CID 91036446
2-(oxiran-2-ylmethoxymethyl)oxirane;sulfur trioxide
CID 87769776
CID 57064791
CID 57064791
O-[2-(oxiran-2-ylmethoxy)ethyl]hydroxylamine
CID 163419249

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethoxymethyl)oxirane?
The IUPAC name of 2-(2-isocyanatoethoxymethyl)oxirane (CID 87981814) is 2-(2-isocyanatoethoxymethyl)oxirane.
What is the SMILES notation for 2-(2-isocyanatoethoxymethyl)oxirane?
The canonical SMILES for 2-(2-isocyanatoethoxymethyl)oxirane is O=C=NCCOCC1CO1.
What is the InChIKey of 2-(2-isocyanatoethoxymethyl)oxirane?
The InChIKey is INUDZLISPRTSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c8-5-7-1-2-9-3-6-4-10-6/h6H,1-4H2.
What are the key properties of 2-(2-isocyanatoethoxymethyl)oxirane?
2-(2-isocyanatoethoxymethyl)oxirane has a molecular weight of 143.14 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxymethyl)oxirane is sourced from PubChem (CID 87981814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).