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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Related Compounds

5-[2-hydroxyethyl(methyl)carbamoyl]furan-3-carboxylic acid
CID 104607214
5-[5-hydroxypentyl(methyl)carbamoyl]furan-3-carboxylic acid
CID 107201888
3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369125
5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]furan-3-carboxylic acid
CID 113432329
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
N-(2-cyanoethyl)-N,5-dimethylfuran-2-carboxamide
CID 28780453
5-[bis(2-methoxyethyl)carbamoyl]furan-3-carboxylic acid
CID 113432257
5-chloro-N-(2-cyanoethyl)-N-methylfuran-2-carboxamide
CID 51075676
5-[(3-chlorophenyl)methyl-methylcarbamoyl]furan-3-carboxylic acid
CID 104607255
N-(2-cyanoethyl)-5-ethyl-N-methylfuran-2-carboxamide
CID 112726763
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840

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).