methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate

C11H13NO3 — CID 126553395

IUPACmethyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccc(C)o1
InChIInChI=1S/C11H13NO3/c1-8-4-5-9(15-8)6-11(2,7-12)10(13)14-3/h4-5H,6H2,1-3H3
InChIKeyDKTTZYPIOUUOKT-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate

methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate (PubChem CID 126553395) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate
PubChem CID126553395
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccc(C)o1
InChIInChI=1S/C11H13NO3/c1-8-4-5-9(15-8)6-11(2,7-12)10(13)14-3/h4-5H,6H2,1-3H3
InChIKeyDKTTZYPIOUUOKT-UHFFFAOYSA-N
XLogP1.83
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate?
The IUPAC name of methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate (CID 126553395) is methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate.
What is the SMILES notation for methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate?
The canonical SMILES for methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate is COC(=O)C(C)(C#N)Cc1ccc(C)o1.
What is the InChIKey of methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate?
The InChIKey is DKTTZYPIOUUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8-4-5-9(15-8)6-11(2,7-12)10(13)14-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate?
methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate has a molecular weight of 207.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 126553395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).