3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid

C14H10N2O5 — CID 91337367

IUPAC3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCC(=O)C(C#N)C(=O)Nc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C14H10N2O5/c1-7(17)9(6-15)13(18)16-11-8-4-2-3-5-10(8)21-12(11)14(19)20/h2-5,9H,1H3,(H,16,18)(H,19,20)
InChIKeyCGGSPOLYTNEMHG-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.80
Rot. Bonds4

About 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid

3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 91337367) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID91337367
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCC(=O)C(C#N)C(=O)Nc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C14H10N2O5/c1-7(17)9(6-15)13(18)16-11-8-4-2-3-5-10(8)21-12(11)14(19)20/h2-5,9H,1H3,(H,16,18)(H,19,20)
InChIKeyCGGSPOLYTNEMHG-UHFFFAOYSA-N
XLogP1.80
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
CID 69068149
N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
CID 91383887
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
CID 176860593
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 4067766
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
3-[[(2R)-2-phenoxypropanoyl]amino]-N-phenyl-1-benzofuran-2-carboxamide
CID 7159658
N-(2-acetyl-1-benzofuran-3-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111334114
N-(2-acetyl-1-benzofuran-3-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496772

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid (CID 91337367) is 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid is CC(=O)C(C#N)C(=O)Nc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is CGGSPOLYTNEMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c1-7(17)9(6-15)13(18)16-11-8-4-2-3-5-10(8)21-12(11)14(19)20/h2-5,9H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid?
3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 91337367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).