propyl 2-cyano-4-ethyl-3-iminohexanoate

C12H20N2O2 — CID 91430284

IUPACpropyl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OCCC
InChIInChI=1S/C12H20N2O2/c1-4-7-16-12(15)10(8-13)11(14)9(5-2)6-3/h9-10,14H,4-7H2,1-3H3/b14-11+
InChIKeyXESCHEJASMMMDR-SDNWHVSQSA-N
MW224.30 g/mol
LogP2.54
Rot. Bonds7

About propyl 2-cyano-4-ethyl-3-iminohexanoate

propyl 2-cyano-4-ethyl-3-iminohexanoate (PubChem CID 91430284) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is propyl 2-cyano-4-ethyl-3-iminohexanoate.

Molecular Properties

Compound Namepropyl 2-cyano-4-ethyl-3-iminohexanoate
PubChem CID91430284
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namepropyl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OCCC
InChIInChI=1S/C12H20N2O2/c1-4-7-16-12(15)10(8-13)11(14)9(5-2)6-3/h9-10,14H,4-7H2,1-3H3/b14-11+
InChIKeyXESCHEJASMMMDR-SDNWHVSQSA-N
XLogP2.54
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 propyl 2-cyano-4-ethyl-3-iminohexanoate?
The IUPAC name of propyl 2-cyano-4-ethyl-3-iminohexanoate (CID 91430284) is propyl 2-cyano-4-ethyl-3-iminohexanoate.
What is the SMILES notation for propyl 2-cyano-4-ethyl-3-iminohexanoate?
The canonical SMILES for propyl 2-cyano-4-ethyl-3-iminohexanoate is [H]/N=C(\C(CC)CC)C(C#N)C(=O)OCCC.
What is the InChIKey of propyl 2-cyano-4-ethyl-3-iminohexanoate?
The InChIKey is XESCHEJASMMMDR-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-7-16-12(15)10(8-13)11(14)9(5-2)6-3/h9-10,14H,4-7H2,1-3H3/b14-11+.
What are the key properties of propyl 2-cyano-4-ethyl-3-iminohexanoate?
propyl 2-cyano-4-ethyl-3-iminohexanoate has a molecular weight of 224.30 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-4-ethyl-3-iminohexanoate is sourced from PubChem (CID 91430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).