ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate

C11H17NO2 — CID 174251292

IUPACethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate
SMILES[H]/N=C/C(C)=C\C(=C\CC)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h6-8,12H,4-5H2,1-3H3/b9-7-,10-6-,12-8+
InChIKeyCRXIWUHOEKAHCM-KZRKUSHLSA-N
MW195.26 g/mol
LogP2.48
Rot. Bonds5

About ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate

ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate (PubChem CID 174251292) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate
PubChem CID174251292
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate
SMILES[H]/N=C/C(C)=C\C(=C\CC)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h6-8,12H,4-5H2,1-3H3/b9-7-,10-6-,12-8+
InChIKeyCRXIWUHOEKAHCM-KZRKUSHLSA-N
XLogP2.48
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.48
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate?
The IUPAC name of ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate (CID 174251292) is ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate is [H]/N=C/C(C)=C\C(=C\CC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate?
The InChIKey is CRXIWUHOEKAHCM-KZRKUSHLSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h6-8,12H,4-5H2,1-3H3/b9-7-,10-6-,12-8+.
What are the key properties of ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate?
ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate is sourced from PubChem (CID 174251292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).