methyl (2E)-2-ethylidene-3-iminopentanoate

C8H13NO2 — CID 123524411

IUPACmethyl (2E)-2-ethylidene-3-iminopentanoate
SMILES[H]/N=C(CC)/C(=C\C)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4,9H,5H2,1-3H3/b6-4+,9-7+
InChIKeyVZBJXZVQPZVMCL-ADIUVMHLSA-N
MW155.20 g/mol
LogP1.54
Rot. Bonds3

About methyl (2E)-2-ethylidene-3-iminopentanoate

methyl (2E)-2-ethylidene-3-iminopentanoate (PubChem CID 123524411) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2E)-2-ethylidene-3-iminopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-ethylidene-3-iminopentanoate
PubChem CID123524411
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2E)-2-ethylidene-3-iminopentanoate
SMILES[H]/N=C(CC)/C(=C\C)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4,9H,5H2,1-3H3/b6-4+,9-7+
InChIKeyVZBJXZVQPZVMCL-ADIUVMHLSA-N
XLogP1.54
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
Methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
CID 123458178
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
CID 139065627
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
Methyl 3-bromo-6-iminocyclohexa-1,3-diene-1-carboxylate
CID 67613523
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70392857
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70392858
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
CID 90954526
Methyl 8-imino-7-methylcycloocta-1,6-diene-1-carboxylate
CID 91293262
ethyl (E)-5-imino-2-methylhept-2-enoate
CID 123208922

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-ethylidene-3-iminopentanoate?
The IUPAC name of methyl (2E)-2-ethylidene-3-iminopentanoate (CID 123524411) is methyl (2E)-2-ethylidene-3-iminopentanoate.
What is the SMILES notation for methyl (2E)-2-ethylidene-3-iminopentanoate?
The canonical SMILES for methyl (2E)-2-ethylidene-3-iminopentanoate is [H]/N=C(CC)/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-ethylidene-3-iminopentanoate?
The InChIKey is VZBJXZVQPZVMCL-ADIUVMHLSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4,9H,5H2,1-3H3/b6-4+,9-7+.
What are the key properties of methyl (2E)-2-ethylidene-3-iminopentanoate?
methyl (2E)-2-ethylidene-3-iminopentanoate has a molecular weight of 155.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-ethylidene-3-iminopentanoate is sourced from PubChem (CID 123524411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).