methyl 2-cyano-2-piperidin-4-ylideneacetate

C9H12N2O2 — CID 84657317

IUPACmethyl 2-cyano-2-piperidin-4-ylideneacetate
SMILESCOC(=O)C(C#N)=C1CCNCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(6-10)7-2-4-11-5-3-7/h11H,2-5H2,1H3
InChIKeyFBVLNOBVFMHQBK-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.36
Rot. Bonds1

About methyl 2-cyano-2-piperidin-4-ylideneacetate

methyl 2-cyano-2-piperidin-4-ylideneacetate (PubChem CID 84657317) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2-cyano-2-piperidin-4-ylideneacetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-piperidin-4-ylideneacetate
PubChem CID84657317
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2-cyano-2-piperidin-4-ylideneacetate
SMILESCOC(=O)C(C#N)=C1CCNCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(6-10)7-2-4-11-5-3-7/h11H,2-5H2,1H3
InChIKeyFBVLNOBVFMHQBK-UHFFFAOYSA-N
XLogP0.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975
methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 73202331
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
2-bromo-2-piperidin-4-ylideneacetonitrile;ethane
CID 166108524
methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
CID 143189077
ethane;(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile;formaldehyde;4-methoxypiperidine
CID 166108301
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
CID 134921326
methyl acetate;piperazine
CID 158594372
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
[(2-methoxy-2-oxo-1-piperidin-4-ylideneethyl)amino] benzoate
CID 123280747
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-piperidin-4-ylideneacetate?
The IUPAC name of methyl 2-cyano-2-piperidin-4-ylideneacetate (CID 84657317) is methyl 2-cyano-2-piperidin-4-ylideneacetate.
What is the SMILES notation for methyl 2-cyano-2-piperidin-4-ylideneacetate?
The canonical SMILES for methyl 2-cyano-2-piperidin-4-ylideneacetate is COC(=O)C(C#N)=C1CCNCC1.
What is the InChIKey of methyl 2-cyano-2-piperidin-4-ylideneacetate?
The InChIKey is FBVLNOBVFMHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)8(6-10)7-2-4-11-5-3-7/h11H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-2-piperidin-4-ylideneacetate?
methyl 2-cyano-2-piperidin-4-ylideneacetate has a molecular weight of 180.21 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-piperidin-4-ylideneacetate is sourced from PubChem (CID 84657317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).