methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

C9H13NO4 — CID 68566357

IUPACmethyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCOC(=O)C(C#N)CC1(C)OCCO1
InChIInChI=1S/C9H13NO4/c1-9(13-3-4-14-9)5-7(6-10)8(11)12-2/h7H,3-5H2,1-2H3
InChIKeyFUPOLYWORZSBGR-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds3

About methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate

methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 68566357) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
PubChem CID68566357
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
SMILESCOC(=O)C(C#N)CC1(C)OCCO1
InChIInChI=1S/C9H13NO4/c1-9(13-3-4-14-9)5-7(6-10)8(11)12-2/h7H,3-5H2,1-2H3
InChIKeyFUPOLYWORZSBGR-UHFFFAOYSA-N
XLogP0.45
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate (CID 68566357) is methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is COC(=O)C(C#N)CC1(C)OCCO1.
What is the InChIKey of methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is FUPOLYWORZSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(13-3-4-14-9)5-7(6-10)8(11)12-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate?
methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 199.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(2-methyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 68566357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).