propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate

C12H20N2O2 — CID 90899280

IUPACpropan-2-yl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H20N2O2/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10,14H,5-6H2,1-4H3/b14-11+
InChIKeyKGHZCLWFFJNVEQ-SDNWHVSQSA-N
MW224.30 g/mol
LogP2.53
Rot. Bonds6

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

propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate (PubChem CID 90899280) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-4-ethyl-3-iminohexanoate
PubChem CID90899280
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namepropan-2-yl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H20N2O2/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10,14H,5-6H2,1-4H3/b14-11+
InChIKeyKGHZCLWFFJNVEQ-SDNWHVSQSA-N
XLogP2.53
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.53
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 propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate?
The IUPAC name of propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate (CID 90899280) is propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate.
What is the SMILES notation for propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate?
The canonical SMILES for propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate is [H]/N=C(\C(CC)CC)C(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate?
The InChIKey is KGHZCLWFFJNVEQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10,14H,5-6H2,1-4H3/b14-11+.
What are the key properties of propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate?
propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate has a molecular weight of 224.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-4-ethyl-3-iminohexanoate is sourced from PubChem (CID 90899280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).