cyanomethyl 2,4-dimethylfuran-3-carboxylate

C9H9NO3 — CID 130718998

IUPACcyanomethyl 2,4-dimethylfuran-3-carboxylate
SMILESCc1coc(C)c1C(=O)OCC#N
InChIInChI=1S/C9H9NO3/c1-6-5-13-7(2)8(6)9(11)12-4-3-10/h5H,4H2,1-2H3
InChIKeyMDGLAEAQODHVEY-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.58
Rot. Bonds2

About cyanomethyl 2,4-dimethylfuran-3-carboxylate

cyanomethyl 2,4-dimethylfuran-3-carboxylate (PubChem CID 130718998) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is cyanomethyl 2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2,4-dimethylfuran-3-carboxylate
PubChem CID130718998
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namecyanomethyl 2,4-dimethylfuran-3-carboxylate
SMILESCc1coc(C)c1C(=O)OCC#N
InChIInChI=1S/C9H9NO3/c1-6-5-13-7(2)8(6)9(11)12-4-3-10/h5H,4H2,1-2H3
InChIKeyMDGLAEAQODHVEY-UHFFFAOYSA-N
XLogP1.58
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2,4-dimethylfuran-3-carboxylate?
The IUPAC name of cyanomethyl 2,4-dimethylfuran-3-carboxylate (CID 130718998) is cyanomethyl 2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for cyanomethyl 2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for cyanomethyl 2,4-dimethylfuran-3-carboxylate is Cc1coc(C)c1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2,4-dimethylfuran-3-carboxylate?
The InChIKey is MDGLAEAQODHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-5-13-7(2)8(6)9(11)12-4-3-10/h5H,4H2,1-2H3.
What are the key properties of cyanomethyl 2,4-dimethylfuran-3-carboxylate?
cyanomethyl 2,4-dimethylfuran-3-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 130718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).