2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid

C15H10BrNO4 — CID 114760299

IUPAC2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(Cn2cccc(Br)c2=O)oc2ccccc12
InChIInChI=1S/C15H10BrNO4/c16-10-5-3-7-17(14(10)18)8-12-13(15(19)20)9-4-1-2-6-11(9)21-12/h1-7H,8H2,(H,19,20)
InChIKeyIYECMZCRVQUERH-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.10
Rot. Bonds3

About 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid

2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 114760299) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID114760299
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(Cn2cccc(Br)c2=O)oc2ccccc12
InChIInChI=1S/C15H10BrNO4/c16-10-5-3-7-17(14(10)18)8-12-13(15(19)20)9-4-1-2-6-11(9)21-12/h1-7H,8H2,(H,19,20)
InChIKeyIYECMZCRVQUERH-UHFFFAOYSA-N
XLogP3.10
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[(3-oxopiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62274294
2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114759968
2-[(2-cyanopyrrol-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 114655488
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 103356642
2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62950303
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
6-[(3-bromo-2-oxo-1-pyridinyl)methyl]pyridine-2-carboxylic acid
CID 106903799
3-(3-bromo-2-oxo-1-pyridinyl)propanoic acid
CID 82146616

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid (CID 114760299) is 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(Cn2cccc(Br)c2=O)oc2ccccc12.
What is the InChIKey of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is IYECMZCRVQUERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-10-5-3-7-17(14(10)18)8-12-13(15(19)20)9-4-1-2-6-11(9)21-12/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 348.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 114760299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).