propan-2-yl (1E)-N-hydroxyethanimidate

C5H11NO2 — CID 130451313

IUPACpropan-2-yl (1E)-N-hydroxyethanimidate
SMILESC/C(=N\O)OC(C)C
InChIInChI=1S/C5H11NO2/c1-4(2)8-5(3)6-7/h4,7H,1-3H3/b6-5+
InChIKeyFFVAVXZJHRBTJM-AATRIKPKSA-N
MW117.15 g/mol
LogP1.22
Rot. Bonds1

About propan-2-yl (1E)-N-hydroxyethanimidate

propan-2-yl (1E)-N-hydroxyethanimidate (PubChem CID 130451313) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is propan-2-yl (1E)-N-hydroxyethanimidate.

Molecular Properties

Compound Namepropan-2-yl (1E)-N-hydroxyethanimidate
PubChem CID130451313
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namepropan-2-yl (1E)-N-hydroxyethanimidate
SMILESC/C(=N\O)OC(C)C
InChIInChI=1S/C5H11NO2/c1-4(2)8-5(3)6-7/h4,7H,1-3H3/b6-5+
InChIKeyFFVAVXZJHRBTJM-AATRIKPKSA-N
XLogP1.22
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1E)-N-hydroxyethanimidate?
The IUPAC name of propan-2-yl (1E)-N-hydroxyethanimidate (CID 130451313) is propan-2-yl (1E)-N-hydroxyethanimidate.
What is the SMILES notation for propan-2-yl (1E)-N-hydroxyethanimidate?
The canonical SMILES for propan-2-yl (1E)-N-hydroxyethanimidate is C/C(=N\O)OC(C)C.
What is the InChIKey of propan-2-yl (1E)-N-hydroxyethanimidate?
The InChIKey is FFVAVXZJHRBTJM-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(2)8-5(3)6-7/h4,7H,1-3H3/b6-5+.
What are the key properties of propan-2-yl (1E)-N-hydroxyethanimidate?
propan-2-yl (1E)-N-hydroxyethanimidate has a molecular weight of 117.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1E)-N-hydroxyethanimidate is sourced from PubChem (CID 130451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).