3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid

C14H10N2O5 — CID 69068149

IUPAC3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
SMILESC/C(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/h2-5,17H,1H3,(H,16,18)(H,19,20)/b9-7+
InChIKeyAGVICLVGOKABSO-VQHVLOKHSA-N
MW286.24 g/mol
LogP2.43
Rot. Bonds3

About 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid

3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 69068149) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID69068149
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
SMILESC/C(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/h2-5,17H,1H3,(H,16,18)(H,19,20)/b9-7+
InChIKeyAGVICLVGOKABSO-VQHVLOKHSA-N
XLogP2.43
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
CID 91337367
(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
CID 54723424
(Z)-N-(2-bromophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54677686
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 54680302
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
2-carboxy-1-benzofuran-3-olate
CID 54715094
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
N-(2-acetyl-1-benzofuran-3-yl)-2-piperidin-1-ylacetamide;hydrochloride
CID 2916581
3-phenyl-1-benzofuran-2-carboxylic acid
CID 13432338
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
CID 176860593
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid (CID 69068149) is 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid is C/C(O)=C(/C#N)C(=O)Nc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is AGVICLVGOKABSO-VQHVLOKHSA-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/h2-5,17H,1H3,(H,16,18)(H,19,20)/b9-7+.
What are the key properties of 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid?
3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 69068149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).