methylimino(oxo)methane;propane-1,2,3-triol

C5H11NO4 — CID 175123227

IUPACmethylimino(oxo)methane;propane-1,2,3-triol
SMILESCN=C=O.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H3NO/c4-1-3(6)2-5;1-3-2-4/h3-6H,1-2H2;1H3
InChIKeyRNFHKIFXNIZMLD-UHFFFAOYSA-N
MW149.15 g/mol
LogP-1.72
Rot. Bonds2

About methylimino(oxo)methane;propane-1,2,3-triol

methylimino(oxo)methane;propane-1,2,3-triol (PubChem CID 175123227) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is methylimino(oxo)methane;propane-1,2,3-triol.

Molecular Properties

Compound Namemethylimino(oxo)methane;propane-1,2,3-triol
PubChem CID175123227
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Namemethylimino(oxo)methane;propane-1,2,3-triol
SMILESCN=C=O.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H3NO/c4-1-3(6)2-5;1-3-2-4/h3-6H,1-2H2;1H3
InChIKeyRNFHKIFXNIZMLD-UHFFFAOYSA-N
XLogP-1.72
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methylimino(oxo)methane;propane-1,2,3-triol?
The IUPAC name of methylimino(oxo)methane;propane-1,2,3-triol (CID 175123227) is methylimino(oxo)methane;propane-1,2,3-triol.
What is the SMILES notation for methylimino(oxo)methane;propane-1,2,3-triol?
The canonical SMILES for methylimino(oxo)methane;propane-1,2,3-triol is CN=C=O.OCC(O)CO.
What is the InChIKey of methylimino(oxo)methane;propane-1,2,3-triol?
The InChIKey is RNFHKIFXNIZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C2H3NO/c4-1-3(6)2-5;1-3-2-4/h3-6H,1-2H2;1H3.
What are the key properties of methylimino(oxo)methane;propane-1,2,3-triol?
methylimino(oxo)methane;propane-1,2,3-triol has a molecular weight of 149.15 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino(oxo)methane;propane-1,2,3-triol is sourced from PubChem (CID 175123227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).