2-isocyanatoethyl 2-isocyanatopropanoate

C7H8N2O4 — CID 21427725

IUPAC2-isocyanatoethyl 2-isocyanatopropanoate
SMILESCC(N=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C7H8N2O4/c1-6(9-5-11)7(12)13-3-2-8-4-10/h6H,2-3H2,1H3
InChIKeyGJQWGDRIRFBJIG-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.41
Rot. Bonds5

About 2-isocyanatoethyl 2-isocyanatopropanoate

2-isocyanatoethyl 2-isocyanatopropanoate (PubChem CID 21427725) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-isocyanatoethyl 2-isocyanatopropanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 2-isocyanatopropanoate
PubChem CID21427725
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-isocyanatoethyl 2-isocyanatopropanoate
SMILESCC(N=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C7H8N2O4/c1-6(9-5-11)7(12)13-3-2-8-4-10/h6H,2-3H2,1H3
InChIKeyGJQWGDRIRFBJIG-UHFFFAOYSA-N
XLogP-0.41
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.41
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 2-isocyanatopropanoate?
The IUPAC name of 2-isocyanatoethyl 2-isocyanatopropanoate (CID 21427725) is 2-isocyanatoethyl 2-isocyanatopropanoate.
What is the SMILES notation for 2-isocyanatoethyl 2-isocyanatopropanoate?
The canonical SMILES for 2-isocyanatoethyl 2-isocyanatopropanoate is CC(N=C=O)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 2-isocyanatopropanoate?
The InChIKey is GJQWGDRIRFBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-6(9-5-11)7(12)13-3-2-8-4-10/h6H,2-3H2,1H3.
What are the key properties of 2-isocyanatoethyl 2-isocyanatopropanoate?
2-isocyanatoethyl 2-isocyanatopropanoate has a molecular weight of 184.15 g/mol, XLogP of -0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 2-isocyanatopropanoate is sourced from PubChem (CID 21427725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).