ethyl (1E)-N-ethoxycarbonylpropanimidate

C8H15NO3 — CID 24972010

IUPACethyl (1E)-N-ethoxycarbonylpropanimidate
SMILESCCOC(=O)/N=C(\CC)OCC
InChIInChI=1S/C8H15NO3/c1-4-7(11-5-2)9-8(10)12-6-3/h4-6H2,1-3H3/b9-7+
InChIKeyAVCJTFOQXFHMIP-VQHVLOKHSA-N
MW173.21 g/mol
LogP1.99
Rot. Bonds3

About ethyl (1E)-N-ethoxycarbonylpropanimidate

ethyl (1E)-N-ethoxycarbonylpropanimidate (PubChem CID 24972010) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl (1E)-N-ethoxycarbonylpropanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-ethoxycarbonylpropanimidate
PubChem CID24972010
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl (1E)-N-ethoxycarbonylpropanimidate
SMILESCCOC(=O)/N=C(\CC)OCC
InChIInChI=1S/C8H15NO3/c1-4-7(11-5-2)9-8(10)12-6-3/h4-6H2,1-3H3/b9-7+
InChIKeyAVCJTFOQXFHMIP-VQHVLOKHSA-N
XLogP1.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.99
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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Related Compounds

ethyl (1Z)-N-ethoxycarbonylethanimidate
CID 13488724
methyl (1Z)-N-methoxycarbonylpropanimidate
CID 13352858
methyl N-(ethoxycarbonyl)isobutyrimidate
CID 85528460
ethyl (E)-N-ethoxycarbonylcyclopropanecarboximidate
CID 19939498
ethyl N-propan-2-ylidenecarbamate
CID 21326240
propyl (1E)-N-methoxycarbonylethanimidate
CID 21350809
(1-Ethoxy-ethylidene)-carbamic acid ethyl ester
CID 22392642
Ethyl N-(ethoxycarbonyl)-2-methylpropanimidate
CID 53746597
ethyl N-carbethoxyvalerimidate
CID 53930077
Ethyl N-(ethoxycarbonyl)ethanimidate
CID 54019727
ethyl N-ethoxycarbonylpivalimidate
CID 54180408
ethyl N-(carbethoxy)cyclopropanecarboximidate
CID 54370041

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-ethoxycarbonylpropanimidate?
The IUPAC name of ethyl (1E)-N-ethoxycarbonylpropanimidate (CID 24972010) is ethyl (1E)-N-ethoxycarbonylpropanimidate.
What is the SMILES notation for ethyl (1E)-N-ethoxycarbonylpropanimidate?
The canonical SMILES for ethyl (1E)-N-ethoxycarbonylpropanimidate is CCOC(=O)/N=C(\CC)OCC.
What is the InChIKey of ethyl (1E)-N-ethoxycarbonylpropanimidate?
The InChIKey is AVCJTFOQXFHMIP-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-7(11-5-2)9-8(10)12-6-3/h4-6H2,1-3H3/b9-7+.
What are the key properties of ethyl (1E)-N-ethoxycarbonylpropanimidate?
ethyl (1E)-N-ethoxycarbonylpropanimidate has a molecular weight of 173.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-ethoxycarbonylpropanimidate is sourced from PubChem (CID 24972010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).