methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate

C8H10N2O2 — CID 123922441

IUPACmethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
SMILESCOC(=O)C(C#N)C1=NCCC1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h6H,2-4H2,1H3
InChIKeyDTIASHLYSBNRPS-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.53
Rot. Bonds2

About methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate

methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate (PubChem CID 123922441) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
PubChem CID123922441
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
SMILESCOC(=O)C(C#N)C1=NCCC1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h6H,2-4H2,1H3
InChIKeyDTIASHLYSBNRPS-UHFFFAOYSA-N
XLogP0.53
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.53
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
Methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
CID 90747528
Methyl 2-cyano-6-isocyanatohexanoate
CID 142232935
Tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate
CID 146505954
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-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate (CID 123922441) is methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate is COC(=O)C(C#N)C1=NCCC1.
What is the InChIKey of methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The InChIKey is DTIASHLYSBNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)6(5-9)7-3-2-4-10-7/h6H,2-4H2,1H3.
What are the key properties of methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate has a molecular weight of 166.18 g/mol, XLogP of 0.53, 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-(3,4-dihydro-2H-pyrrol-5-yl)acetate is sourced from PubChem (CID 123922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).