2-cyanopropanoic acid;furan

C8H9NO3 — CID 174604487

IUPAC2-cyanopropanoic acid;furan
SMILESCC(C#N)C(=O)O.c1ccoc1
InChIInChI=1S/C4H5NO2.C4H4O/c1-3(2-5)4(6)7;1-2-4-5-3-1/h3H,1H3,(H,6,7);1-4H
InChIKeyJEBQPXXBBDVJPX-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.51
Rot. Bonds1

About 2-cyanopropanoic acid;furan

2-cyanopropanoic acid;furan (PubChem CID 174604487) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-cyanopropanoic acid;furan.

Molecular Properties

Compound Name2-cyanopropanoic acid;furan
PubChem CID174604487
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-cyanopropanoic acid;furan
SMILESCC(C#N)C(=O)O.c1ccoc1
InChIInChI=1S/C4H5NO2.C4H4O/c1-3(2-5)4(6)7;1-2-4-5-3-1/h3H,1H3,(H,6,7);1-4H
InChIKeyJEBQPXXBBDVJPX-UHFFFAOYSA-N
XLogP1.51
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropanoic acid;furan?
The IUPAC name of 2-cyanopropanoic acid;furan (CID 174604487) is 2-cyanopropanoic acid;furan.
What is the SMILES notation for 2-cyanopropanoic acid;furan?
The canonical SMILES for 2-cyanopropanoic acid;furan is CC(C#N)C(=O)O.c1ccoc1.
What is the InChIKey of 2-cyanopropanoic acid;furan?
The InChIKey is JEBQPXXBBDVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C4H4O/c1-3(2-5)4(6)7;1-2-4-5-3-1/h3H,1H3,(H,6,7);1-4H.
What are the key properties of 2-cyanopropanoic acid;furan?
2-cyanopropanoic acid;furan has a molecular weight of 167.16 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropanoic acid;furan is sourced from PubChem (CID 174604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).