2-(diisocyanatomethylamino)ethanol

C5H7N3O3 — CID 175049667

IUPAC2-(diisocyanatomethylamino)ethanol
SMILESO=C=NC(N=C=O)NCCO
InChIInChI=1S/C5H7N3O3/c9-2-1-6-5(7-3-10)8-4-11/h5-6,9H,1-2H2
InChIKeyYXPDIXOAPHCUEB-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.48
Rot. Bonds5

About 2-(diisocyanatomethylamino)ethanol

2-(diisocyanatomethylamino)ethanol (PubChem CID 175049667) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(diisocyanatomethylamino)ethanol.

Molecular Properties

Compound Name2-(diisocyanatomethylamino)ethanol
PubChem CID175049667
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name2-(diisocyanatomethylamino)ethanol
SMILESO=C=NC(N=C=O)NCCO
InChIInChI=1S/C5H7N3O3/c9-2-1-6-5(7-3-10)8-4-11/h5-6,9H,1-2H2
InChIKeyYXPDIXOAPHCUEB-UHFFFAOYSA-N
XLogP-1.48
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(diisocyanatomethylamino)ethanol?
The IUPAC name of 2-(diisocyanatomethylamino)ethanol (CID 175049667) is 2-(diisocyanatomethylamino)ethanol.
What is the SMILES notation for 2-(diisocyanatomethylamino)ethanol?
The canonical SMILES for 2-(diisocyanatomethylamino)ethanol is O=C=NC(N=C=O)NCCO.
What is the InChIKey of 2-(diisocyanatomethylamino)ethanol?
The InChIKey is YXPDIXOAPHCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c9-2-1-6-5(7-3-10)8-4-11/h5-6,9H,1-2H2.
What are the key properties of 2-(diisocyanatomethylamino)ethanol?
2-(diisocyanatomethylamino)ethanol has a molecular weight of 157.13 g/mol, XLogP of -1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diisocyanatomethylamino)ethanol is sourced from PubChem (CID 175049667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).