5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid

C12H9BrN2O5 — CID 104608557

IUPAC5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C12H9BrN2O5/c13-10-4-8(15(18)19)1-2-11(10)14-5-9-3-7(6-20-9)12(16)17/h1-4,6,14H,5H2,(H,16,17)
InChIKeyFRPKQIATWFJHQT-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.26
Rot. Bonds5

About 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid

5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608557) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID104608557
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C12H9BrN2O5/c13-10-4-8(15(18)19)1-2-11(10)14-5-9-3-7(6-20-9)12(16)17/h1-4,6,14H,5H2,(H,16,17)
InChIKeyFRPKQIATWFJHQT-UHFFFAOYSA-N
XLogP3.26
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
CID 104608453
5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608316
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608617
N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid (CID 104608557) is 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is FRPKQIATWFJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-10-4-8(15(18)19)1-2-11(10)14-5-9-3-7(6-20-9)12(16)17/h1-4,6,14H,5H2,(H,16,17).
What are the key properties of 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid?
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 341.12 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).