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

C11H18N2O2 — CID 90862001

IUPACethyl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OCC
InChIInChI=1S/C11H18N2O2/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9,13H,4-6H2,1-3H3/b13-10+
InChIKeyDUZYEVQHVBGOIO-JLHYYAGUSA-N
MW210.28 g/mol
LogP2.15
Rot. Bonds6

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

ethyl 2-cyano-4-ethyl-3-iminohexanoate (PubChem CID 90862001) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 2-cyano-4-ethyl-3-iminohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-ethyl-3-iminohexanoate
PubChem CID90862001
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OCC
InChIInChI=1S/C11H18N2O2/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9,13H,4-6H2,1-3H3/b13-10+
InChIKeyDUZYEVQHVBGOIO-JLHYYAGUSA-N
XLogP2.15
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-4,4-diethyl-3-imino-5-methylhexanoate
CID 91147000
Diethyl 2,5-dicyano-3,4-diiminohexanedioate
CID 240018
Ethyl 2-iminocyclopentanecarboxylate
CID 23344256
Ethyl 4,4-dicyano-3-iminobutanoate
CID 26916641
Ethyl 2-(2-cyanoethyl)-3-iminobutanoate
CID 53803155
(4-Cyanocyclohexyl) 3-iminobutanoate
CID 53860701
2-Cyanoethyl 3-iminohexanoate
CID 54276943
Ethyl 2-ethanimidoylhexanoate
CID 54524706
Ethyl 2-ethanimidoylcyclopropane-1-carboxylate
CID 57312649
Ethyl 5-cyano-5-iminopentanoate
CID 88630960
Ethyl 3-imino-2-propylpentanoate
CID 90823666
Propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate
CID 90899280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-ethyl-3-iminohexanoate?
The IUPAC name of ethyl 2-cyano-4-ethyl-3-iminohexanoate (CID 90862001) is ethyl 2-cyano-4-ethyl-3-iminohexanoate.
What is the SMILES notation for ethyl 2-cyano-4-ethyl-3-iminohexanoate?
The canonical SMILES for ethyl 2-cyano-4-ethyl-3-iminohexanoate is [H]/N=C(\C(CC)CC)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-4-ethyl-3-iminohexanoate?
The InChIKey is DUZYEVQHVBGOIO-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9,13H,4-6H2,1-3H3/b13-10+.
What are the key properties of ethyl 2-cyano-4-ethyl-3-iminohexanoate?
ethyl 2-cyano-4-ethyl-3-iminohexanoate has a molecular weight of 210.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-ethyl-3-iminohexanoate is sourced from PubChem (CID 90862001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).