prop-1-en-2-yl N-ethylethanimidate

C7H13NO — CID 145118105

IUPACprop-1-en-2-yl N-ethylethanimidate
SMILESC=C(C)O/C(C)=N/CC
InChIInChI=1S/C7H13NO/c1-5-8-7(4)9-6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyBHOHZJOIRKKZGN-BQYQJAHWSA-N
MW127.19 g/mol
LogP1.97
Rot. Bonds2

About prop-1-en-2-yl N-ethylethanimidate

prop-1-en-2-yl N-ethylethanimidate (PubChem CID 145118105) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is prop-1-en-2-yl N-ethylethanimidate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-ethylethanimidate
PubChem CID145118105
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Nameprop-1-en-2-yl N-ethylethanimidate
SMILESC=C(C)O/C(C)=N/CC
InChIInChI=1S/C7H13NO/c1-5-8-7(4)9-6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyBHOHZJOIRKKZGN-BQYQJAHWSA-N
XLogP1.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 prop-1-en-2-yl N-ethylethanimidate?
The IUPAC name of prop-1-en-2-yl N-ethylethanimidate (CID 145118105) is prop-1-en-2-yl N-ethylethanimidate.
What is the SMILES notation for prop-1-en-2-yl N-ethylethanimidate?
The canonical SMILES for prop-1-en-2-yl N-ethylethanimidate is C=C(C)O/C(C)=N/CC.
What is the InChIKey of prop-1-en-2-yl N-ethylethanimidate?
The InChIKey is BHOHZJOIRKKZGN-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-8-7(4)9-6(2)3/h2,5H2,1,3-4H3/b8-7+.
What are the key properties of prop-1-en-2-yl N-ethylethanimidate?
prop-1-en-2-yl N-ethylethanimidate has a molecular weight of 127.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-ethylethanimidate is sourced from PubChem (CID 145118105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).