methyl 4-cyano-2,5-dihydrofuran-3-carboxylate

C7H7NO3 — CID 45090151

IUPACmethyl 4-cyano-2,5-dihydrofuran-3-carboxylate
SMILESCOC(=O)C1=C(C#N)COC1
InChIInChI=1S/C7H7NO3/c1-10-7(9)6-4-11-3-5(6)2-8/h3-4H2,1H3
InChIKeyOIRPAPQLLAVIEB-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.01
Rot. Bonds1

About methyl 4-cyano-2,5-dihydrofuran-3-carboxylate

methyl 4-cyano-2,5-dihydrofuran-3-carboxylate (PubChem CID 45090151) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is methyl 4-cyano-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2,5-dihydrofuran-3-carboxylate
PubChem CID45090151
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namemethyl 4-cyano-2,5-dihydrofuran-3-carboxylate
SMILESCOC(=O)C1=C(C#N)COC1
InChIInChI=1S/C7H7NO3/c1-10-7(9)6-4-11-3-5(6)2-8/h3-4H2,1H3
InChIKeyOIRPAPQLLAVIEB-UHFFFAOYSA-N
XLogP0.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of methyl 4-cyano-2,5-dihydrofuran-3-carboxylate (CID 45090151) is methyl 4-cyano-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2,5-dihydrofuran-3-carboxylate is COC(=O)C1=C(C#N)COC1.
What is the InChIKey of methyl 4-cyano-2,5-dihydrofuran-3-carboxylate?
The InChIKey is OIRPAPQLLAVIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-10-7(9)6-4-11-3-5(6)2-8/h3-4H2,1H3.
What are the key properties of methyl 4-cyano-2,5-dihydrofuran-3-carboxylate?
methyl 4-cyano-2,5-dihydrofuran-3-carboxylate has a molecular weight of 153.14 g/mol, XLogP of 0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 45090151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).