propyl (1E)-N-methoxycarbonylethanimidate

C7H13NO3 — CID 21350809

IUPACpropyl (1E)-N-methoxycarbonylethanimidate
SMILESCCCO/C(C)=N/C(=O)OC
InChIInChI=1S/C7H13NO3/c1-4-5-11-6(2)8-7(9)10-3/h4-5H2,1-3H3/b8-6+
InChIKeySMJBQYBJTKHLBG-SOFGYWHQSA-N
MW159.19 g/mol
LogP1.60
Rot. Bonds2

About propyl (1E)-N-methoxycarbonylethanimidate

propyl (1E)-N-methoxycarbonylethanimidate (PubChem CID 21350809) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is propyl (1E)-N-methoxycarbonylethanimidate.

Molecular Properties

Compound Namepropyl (1E)-N-methoxycarbonylethanimidate
PubChem CID21350809
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namepropyl (1E)-N-methoxycarbonylethanimidate
SMILESCCCO/C(C)=N/C(=O)OC
InChIInChI=1S/C7H13NO3/c1-4-5-11-6(2)8-7(9)10-3/h4-5H2,1-3H3/b8-6+
InChIKeySMJBQYBJTKHLBG-SOFGYWHQSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 propyl (1E)-N-methoxycarbonylethanimidate?
The IUPAC name of propyl (1E)-N-methoxycarbonylethanimidate (CID 21350809) is propyl (1E)-N-methoxycarbonylethanimidate.
What is the SMILES notation for propyl (1E)-N-methoxycarbonylethanimidate?
The canonical SMILES for propyl (1E)-N-methoxycarbonylethanimidate is CCCO/C(C)=N/C(=O)OC.
What is the InChIKey of propyl (1E)-N-methoxycarbonylethanimidate?
The InChIKey is SMJBQYBJTKHLBG-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-5-11-6(2)8-7(9)10-3/h4-5H2,1-3H3/b8-6+.
What are the key properties of propyl (1E)-N-methoxycarbonylethanimidate?
propyl (1E)-N-methoxycarbonylethanimidate has a molecular weight of 159.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1E)-N-methoxycarbonylethanimidate is sourced from PubChem (CID 21350809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).