5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid

C10H10N2O4 — CID 104607071

IUPAC5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid
SMILESCN(CCC#N)C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C10H10N2O4/c1-12(4-2-3-11)9(13)8-5-7(6-16-8)10(14)15/h5-6H,2,4H2,1H3,(H,14,15)
InChIKeyATUAHBANORPZNH-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.96
Rot. Bonds4

About 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid

5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid (PubChem CID 104607071) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid
PubChem CID104607071
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid
SMILESCN(CCC#N)C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C10H10N2O4/c1-12(4-2-3-11)9(13)8-5-7(6-16-8)10(14)15/h5-6H,2,4H2,1H3,(H,14,15)
InChIKeyATUAHBANORPZNH-UHFFFAOYSA-N
XLogP0.96
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid (CID 104607071) is 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid is CN(CCC#N)C(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid?
The InChIKey is ATUAHBANORPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-12(4-2-3-11)9(13)8-5-7(6-16-8)10(14)15/h5-6H,2,4H2,1H3,(H,14,15).
What are the key properties of 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid?
5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 104607071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).