ethyl 2-propyliminopropanoate

C8H15NO2 — CID 134312463

IUPACethyl 2-propyliminopropanoate
SMILESCCC/N=C(\C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-6-9-7(3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+
InChIKeyFNFQKSTVQRRKBW-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-propyliminopropanoate

ethyl 2-propyliminopropanoate (PubChem CID 134312463) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 2-propyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-propyliminopropanoate
PubChem CID134312463
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 2-propyliminopropanoate
SMILESCCC/N=C(\C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-6-9-7(3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+
InChIKeyFNFQKSTVQRRKBW-VQHVLOKHSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyliminopropanoate?
The IUPAC name of ethyl 2-propyliminopropanoate (CID 134312463) is ethyl 2-propyliminopropanoate.
What is the SMILES notation for ethyl 2-propyliminopropanoate?
The canonical SMILES for ethyl 2-propyliminopropanoate is CCC/N=C(\C)C(=O)OCC.
What is the InChIKey of ethyl 2-propyliminopropanoate?
The InChIKey is FNFQKSTVQRRKBW-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-6-9-7(3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+.
What are the key properties of ethyl 2-propyliminopropanoate?
ethyl 2-propyliminopropanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyliminopropanoate is sourced from PubChem (CID 134312463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).