4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid

C13H12N2O6 — CID 63744142

IUPAC4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O6/c1-20-11-4-2-8(13(16)17)6-10(11)14-7-9-3-5-12(21-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17)
InChIKeyWEHUQXLDPJYIRB-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.51
Rot. Bonds6

About 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid

4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid (PubChem CID 63744142) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
PubChem CID63744142
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O6/c1-20-11-4-2-8(13(16)17)6-10(11)14-7-9-3-5-12(21-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17)
InChIKeyWEHUQXLDPJYIRB-UHFFFAOYSA-N
XLogP2.51
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
2-methoxy-5-methyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43761092
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid (CID 63744142) is 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid?
The InChIKey is WEHUQXLDPJYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-20-11-4-2-8(13(16)17)6-10(11)14-7-9-3-5-12(21-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid?
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 63744142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).