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

C12H8BrFN2O5 — CID 116736666

IUPAC5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8BrFN2O5/c13-7-3-9(10(16(19)20)4-8(7)14)15-5-6-1-2-11(21-6)12(17)18/h1-4,15H,5H2,(H,17,18)
InChIKeyPZAOEEAGGNYULR-UHFFFAOYSA-N
MW359.11 g/mol
LogP3.40
Rot. Bonds5

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

5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid (PubChem CID 116736666) has the molecular formula C12H8BrFN2O5 and a molecular weight of 359.11 g/mol. Its IUPAC name is 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
PubChem CID116736666
Molecular FormulaC12H8BrFN2O5
Molecular Weight359.11 g/mol
Exact Mass357.96
IUPAC Name5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8BrFN2O5/c13-7-3-9(10(16(19)20)4-8(7)14)15-5-6-1-2-11(21-6)12(17)18/h1-4,15H,5H2,(H,17,18)
InChIKeyPZAOEEAGGNYULR-UHFFFAOYSA-N
XLogP3.40
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.11
LogP ≤ 53.40
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-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
CID 115555454
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
CID 107644110
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid (CID 116736666) is 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid?
The InChIKey is PZAOEEAGGNYULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O5/c13-7-3-9(10(16(19)20)4-8(7)14)15-5-6-1-2-11(21-6)12(17)18/h1-4,15H,5H2,(H,17,18).
What are the key properties of 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid?
5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid has a molecular weight of 359.11 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 116736666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).