methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate

C9H14N2O2 — CID 87999217

IUPACmethyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
SMILESCCC(C#N)=CN(C)CC(=O)OC
InChIInChI=1S/C9H14N2O2/c1-4-8(5-10)6-11(2)7-9(12)13-3/h6H,4,7H2,1-3H3
InChIKeyXYDCTLGBBQVTED-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate

methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate (PubChem CID 87999217) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
PubChem CID87999217
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate
SMILESCCC(C#N)=CN(C)CC(=O)OC
InChIInChI=1S/C9H14N2O2/c1-4-8(5-10)6-11(2)7-9(12)13-3/h6H,4,7H2,1-3H3
InChIKeyXYDCTLGBBQVTED-UHFFFAOYSA-N
XLogP0.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate (CID 87999217) is methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate is CCC(C#N)=CN(C)CC(=O)OC.
What is the InChIKey of methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate?
The InChIKey is XYDCTLGBBQVTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-8(5-10)6-11(2)7-9(12)13-3/h6H,4,7H2,1-3H3.
What are the key properties of methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate?
methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate has a molecular weight of 182.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyanobut-1-enyl(methyl)amino]acetate is sourced from PubChem (CID 87999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).