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

C12H9FN2O5 — CID 104608316

IUPAC5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O5/c13-8-1-2-10(11(4-8)15(18)19)14-5-9-3-7(6-20-9)12(16)17/h1-4,6,14H,5H2,(H,16,17)
InChIKeyRFBFOUJQLGXHCM-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.64
Rot. Bonds5

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

5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608316) has the molecular formula C12H9FN2O5 and a molecular weight of 280.21 g/mol. Its IUPAC name is 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID104608316
Molecular FormulaC12H9FN2O5
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O5/c13-8-1-2-10(11(4-8)15(18)19)14-5-9-3-7(6-20-9)12(16)17/h1-4,6,14H,5H2,(H,16,17)
InChIKeyRFBFOUJQLGXHCM-UHFFFAOYSA-N
XLogP2.64
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.64
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-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-[(2-ethoxy-4-fluoroanilino)methyl]furan-3-carboxylic acid
CID 104608490
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
CID 43781463
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
CID 104609314
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608617
1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid (CID 104608316) is 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2ccc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is RFBFOUJQLGXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5/c13-8-1-2-10(11(4-8)15(18)19)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-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid?
5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).