methyl 4-hydroxybutanimidate

C5H11NO2 — CID 90021026

IUPACmethyl 4-hydroxybutanimidate
SMILES[H]/N=C(/CCCO)OC
InChIInChI=1S/C5H11NO2/c1-8-5(6)3-2-4-7/h6-7H,2-4H2,1H3/b6-5-
InChIKeyDLAVQPKVDWCLRF-WAYWQWQTSA-N
MW117.15 g/mol
LogP0.38
Rot. Bonds3

About methyl 4-hydroxybutanimidate

methyl 4-hydroxybutanimidate (PubChem CID 90021026) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is methyl 4-hydroxybutanimidate.

Molecular Properties

Compound Namemethyl 4-hydroxybutanimidate
PubChem CID90021026
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namemethyl 4-hydroxybutanimidate
SMILES[H]/N=C(/CCCO)OC
InChIInChI=1S/C5H11NO2/c1-8-5(6)3-2-4-7/h6-7H,2-4H2,1H3/b6-5-
InChIKeyDLAVQPKVDWCLRF-WAYWQWQTSA-N
XLogP0.38
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxybutanimidate?
The IUPAC name of methyl 4-hydroxybutanimidate (CID 90021026) is methyl 4-hydroxybutanimidate.
What is the SMILES notation for methyl 4-hydroxybutanimidate?
The canonical SMILES for methyl 4-hydroxybutanimidate is [H]/N=C(/CCCO)OC.
What is the InChIKey of methyl 4-hydroxybutanimidate?
The InChIKey is DLAVQPKVDWCLRF-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H11NO2/c1-8-5(6)3-2-4-7/h6-7H,2-4H2,1H3/b6-5-.
What are the key properties of methyl 4-hydroxybutanimidate?
methyl 4-hydroxybutanimidate has a molecular weight of 117.15 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxybutanimidate is sourced from PubChem (CID 90021026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).