[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate

C9H10N4O7 — CID 153448875

IUPAC[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate
SMILESO=C=NCC(=O)OCNC(=O)NCOC(=O)CN=C=O
InChIInChI=1S/C9H10N4O7/c14-3-10-1-7(16)19-5-12-9(18)13-6-20-8(17)2-11-4-15/h1-2,5-6H2,(H2,12,13,18)
InChIKeyFUGXCDLEOURMMK-UHFFFAOYSA-N
MW286.20 g/mol
LogP-2.04
Rot. Bonds8

About [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate

[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate (PubChem CID 153448875) has the molecular formula C9H10N4O7 and a molecular weight of 286.20 g/mol. Its IUPAC name is [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate.

Molecular Properties

Compound Name[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate
PubChem CID153448875
Molecular FormulaC9H10N4O7
Molecular Weight286.20 g/mol
Exact Mass286.05
IUPAC Name[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate
SMILESO=C=NCC(=O)OCNC(=O)NCOC(=O)CN=C=O
InChIInChI=1S/C9H10N4O7/c14-3-10-1-7(16)19-5-12-9(18)13-6-20-8(17)2-11-4-15/h1-2,5-6H2,(H2,12,13,18)
InChIKeyFUGXCDLEOURMMK-UHFFFAOYSA-N
XLogP-2.04
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate?
The IUPAC name of [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate (CID 153448875) is [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate.
What is the SMILES notation for [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate?
The canonical SMILES for [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate is O=C=NCC(=O)OCNC(=O)NCOC(=O)CN=C=O.
What is the InChIKey of [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate?
The InChIKey is FUGXCDLEOURMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O7/c14-3-10-1-7(16)19-5-12-9(18)13-6-20-8(17)2-11-4-15/h1-2,5-6H2,(H2,12,13,18).
What are the key properties of [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate?
[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate has a molecular weight of 286.20 g/mol, XLogP of -2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate is sourced from PubChem (CID 153448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).