methylaminomethanetriol;hydrate

C2H9NO4 — CID 166071949

IUPACmethylaminomethanetriol;hydrate
SMILESCNC(O)(O)O.O
InChIInChI=1S/C2H7NO3.H2O/c1-3-2(4,5)6;/h3-6H,1H3;1H2
InChIKeyWMAWLUPEUFNPFQ-UHFFFAOYSA-N
MW111.10 g/mol
LogP-3.03
Rot. Bonds1

About methylaminomethanetriol;hydrate

methylaminomethanetriol;hydrate (PubChem CID 166071949) has the molecular formula C2H9NO4 and a molecular weight of 111.10 g/mol. Its IUPAC name is methylaminomethanetriol;hydrate.

Molecular Properties

Compound Namemethylaminomethanetriol;hydrate
PubChem CID166071949
Molecular FormulaC2H9NO4
Molecular Weight111.10 g/mol
Exact Mass111.05
IUPAC Namemethylaminomethanetriol;hydrate
SMILESCNC(O)(O)O.O
InChIInChI=1S/C2H7NO3.H2O/c1-3-2(4,5)6;/h3-6H,1H3;1H2
InChIKeyWMAWLUPEUFNPFQ-UHFFFAOYSA-N
XLogP-3.03
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylaminomethanetriol;hydrate?
The IUPAC name of methylaminomethanetriol;hydrate (CID 166071949) is methylaminomethanetriol;hydrate.
What is the SMILES notation for methylaminomethanetriol;hydrate?
The canonical SMILES for methylaminomethanetriol;hydrate is CNC(O)(O)O.O.
What is the InChIKey of methylaminomethanetriol;hydrate?
The InChIKey is WMAWLUPEUFNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3.H2O/c1-3-2(4,5)6;/h3-6H,1H3;1H2.
What are the key properties of methylaminomethanetriol;hydrate?
methylaminomethanetriol;hydrate has a molecular weight of 111.10 g/mol, XLogP of -3.03, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethanetriol;hydrate is sourced from PubChem (CID 166071949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).