aminomethanol;hydrate

C8H42N8O9 — CID 173016352

IUPACaminomethanol;hydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O
InChIInChI=1S/8CH5NO.H2O/c8*2-1-3;/h8*3H,1-2H2;1H2
InChIKeyCLJROBAXWIDZLP-UHFFFAOYSA-N
MW394.47 g/mol
LogP-9.67
Rot. Bonds

About aminomethanol;hydrate

aminomethanol;hydrate (PubChem CID 173016352) has the molecular formula C8H42N8O9 and a molecular weight of 394.47 g/mol. Its IUPAC name is aminomethanol;hydrate.

Molecular Properties

Compound Nameaminomethanol;hydrate
PubChem CID173016352
Molecular FormulaC8H42N8O9
Molecular Weight394.47 g/mol
Exact Mass394.31
IUPAC Nameaminomethanol;hydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O
InChIInChI=1S/8CH5NO.H2O/c8*2-1-3;/h8*3H,1-2H2;1H2
InChIKeyCLJROBAXWIDZLP-UHFFFAOYSA-N
XLogP-9.67
TPSA401.50 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.47
LogP ≤ 5-9.67
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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 aminomethanol;hydrate?
The IUPAC name of aminomethanol;hydrate (CID 173016352) is aminomethanol;hydrate.
What is the SMILES notation for aminomethanol;hydrate?
The canonical SMILES for aminomethanol;hydrate is NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O.
What is the InChIKey of aminomethanol;hydrate?
The InChIKey is CLJROBAXWIDZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/8CH5NO.H2O/c8*2-1-3;/h8*3H,1-2H2;1H2.
What are the key properties of aminomethanol;hydrate?
aminomethanol;hydrate has a molecular weight of 394.47 g/mol, XLogP of -9.67, 0 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;hydrate is sourced from PubChem (CID 173016352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).