5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C14H11Br2NO4 — CID 114367941

IUPAC5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(Br)ccc2Br)cc1C(=O)O
InChIInChI=1S/C14H11Br2NO4/c1-7-10(14(19)20)5-9(21-7)6-17-13(18)11-4-8(15)2-3-12(11)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyALFJAAXOZIOLCZ-UHFFFAOYSA-N
MW417.05 g/mol
LogP3.74
Rot. Bonds4

About 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 114367941) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID114367941
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(Br)ccc2Br)cc1C(=O)O
InChIInChI=1S/C14H11Br2NO4/c1-7-10(14(19)20)5-9(21-7)6-17-13(18)11-4-8(15)2-3-12(11)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyALFJAAXOZIOLCZ-UHFFFAOYSA-N
XLogP3.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 62032654
5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907869
methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 55612426
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024303
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
2,5-dibromo-N-(furan-2-ylmethyl)benzamide
CID 114369742
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[(3-fluoro-5-methylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 99637081
5-[[(2-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024294
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 114367941) is 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2cc(Br)ccc2Br)cc1C(=O)O.
What is the InChIKey of 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is ALFJAAXOZIOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-7-10(14(19)20)5-9(21-7)6-17-13(18)11-4-8(15)2-3-12(11)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 417.05 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 114367941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).