aminomethanol;hydrate

C9H47N9O10 — CID 173270286

IUPACaminomethanol;hydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O
InChIInChI=1S/9CH5NO.H2O/c9*2-1-3;/h9*3H,1-2H2;1H2
InChIKeyAFUYQJXUHXEFEJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP-10.77
Rot. Bonds

About aminomethanol;hydrate

aminomethanol;hydrate (PubChem CID 173270286) has the molecular formula C9H47N9O10 and a molecular weight of 441.53 g/mol. Its IUPAC name is aminomethanol;hydrate.

Molecular Properties

Compound Nameaminomethanol;hydrate
PubChem CID173270286
Molecular FormulaC9H47N9O10
Molecular Weight441.53 g/mol
Exact Mass441.34
IUPAC Nameaminomethanol;hydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O
InChIInChI=1S/9CH5NO.H2O/c9*2-1-3;/h9*3H,1-2H2;1H2
InChIKeyAFUYQJXUHXEFEJ-UHFFFAOYSA-N
XLogP-10.77
TPSA447.75 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500441.53
LogP ≤ 5-10.77
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

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 173270286) 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.NCO.O.
What is the InChIKey of aminomethanol;hydrate?
The InChIKey is AFUYQJXUHXEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/9CH5NO.H2O/c9*2-1-3;/h9*3H,1-2H2;1H2.
What are the key properties of aminomethanol;hydrate?
aminomethanol;hydrate has a molecular weight of 441.53 g/mol, XLogP of -10.77, 0 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;hydrate is sourced from PubChem (CID 173270286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).