3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid

C13H12N2O5 — CID 82784596

IUPAC3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCc2ccco2)c1
InChIInChI=1S/C13H12N2O5/c16-13(17)9-3-4-12(15(18)19)11(8-9)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6H2,(H,16,17)
InChIKeyCZIYGRPBVOKANG-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.54
Rot. Bonds6

About 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid

3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid (PubChem CID 82784596) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
PubChem CID82784596
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCc2ccco2)c1
InChIInChI=1S/C13H12N2O5/c16-13(17)9-3-4-12(15(18)19)11(8-9)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6H2,(H,16,17)
InChIKeyCZIYGRPBVOKANG-UHFFFAOYSA-N
XLogP2.54
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.54
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

4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 66112225
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid (CID 82784596) is 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCCc2ccco2)c1.
What is the InChIKey of 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid?
The InChIKey is CZIYGRPBVOKANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-13(17)9-3-4-12(15(18)19)11(8-9)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6H2,(H,16,17).
What are the key properties of 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid?
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).