methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate

C9H12N2O2 — CID 90747528

IUPACmethyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
SMILESCOC(=O)C(C#N)C1=NCCCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)7(6-10)8-4-2-3-5-11-8/h7H,2-5H2,1H3
InChIKeyPSJXCSHQPLLUNQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate

methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate (PubChem CID 90747528) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
PubChem CID90747528
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
SMILESCOC(=O)C(C#N)C1=NCCCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)7(6-10)8-4-2-3-5-11-8/h7H,2-5H2,1H3
InChIKeyPSJXCSHQPLLUNQ-UHFFFAOYSA-N
XLogP0.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 78488886
5-(Cyano-ethoxycarbonyl-methyl)-3,4-dihydro-2H-pyrrol-2-carboxylic acid, ethyl ester
CID 583948
methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 123922441
ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
CID 6942272
ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 7481540

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate (CID 90747528) is methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate is COC(=O)C(C#N)C1=NCCCC1.
What is the InChIKey of methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate?
The InChIKey is PSJXCSHQPLLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)7(6-10)8-4-2-3-5-11-8/h7H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate?
methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate has a molecular weight of 180.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate is sourced from PubChem (CID 90747528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).