N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide

C15H11BrN2O4 — CID 91383887

IUPACN-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
SMILESCC(=O)c1oc2ccc(Br)cc2c1NC(=O)C(C#N)C(C)=O
InChIInChI=1S/C15H11BrN2O4/c1-7(19)11(6-17)15(21)18-13-10-5-9(16)3-4-12(10)22-14(13)8(2)20/h3-5,11H,1-2H3,(H,18,21)
InChIKeyBZSGUJPAVGDKPW-UHFFFAOYSA-N
MW363.17 g/mol
LogP3.07
Rot. Bonds4

About N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide

N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide (PubChem CID 91383887) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
PubChem CID91383887
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC NameN-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide
SMILESCC(=O)c1oc2ccc(Br)cc2c1NC(=O)C(C#N)C(C)=O
InChIInChI=1S/C15H11BrN2O4/c1-7(19)11(6-17)15(21)18-13-10-5-9(16)3-4-12(10)22-14(13)8(2)20/h3-5,11H,1-2H3,(H,18,21)
InChIKeyBZSGUJPAVGDKPW-UHFFFAOYSA-N
XLogP3.07
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
3-[(2-cyano-3-oxobutanoyl)amino]-1-benzofuran-2-carboxylic acid
CID 91337367
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
CID 54723424
N-(2-acetyl-1-benzofuran-3-yl)-2-[(4-bromothiophen-2-yl)methyl-methylamino]propanamide
CID 55841599
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
N-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-bromo-1-benzofuran-3-yl]benzamide
CID 177442673
3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 6949708
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
N-[5-bromo-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-pyrrolidin-1-ylacetamide
CID 1254089

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide?
The IUPAC name of N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide (CID 91383887) is N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide?
The canonical SMILES for N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide is CC(=O)c1oc2ccc(Br)cc2c1NC(=O)C(C#N)C(C)=O.
What is the InChIKey of N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide?
The InChIKey is BZSGUJPAVGDKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-7(19)11(6-17)15(21)18-13-10-5-9(16)3-4-12(10)22-14(13)8(2)20/h3-5,11H,1-2H3,(H,18,21).
What are the key properties of N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide?
N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide has a molecular weight of 363.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-5-bromo-1-benzofuran-3-yl)-2-cyano-3-oxobutanamide is sourced from PubChem (CID 91383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).