3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid

C16H14N2O7 — CID 59594858

IUPAC3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc([N+](=O)[O-])c(O)c1O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O7/c19-13(17-11-3-1-2-10(8-11)16(22)23)7-5-9-4-6-12(18(24)25)15(21)14(9)20/h1-4,6,8,20-21H,5,7H2,(H,17,19)(H,22,23)
InChIKeyGQVGTXRDWCHCFU-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.28
Rot. Bonds6

About 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid

3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid (PubChem CID 59594858) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid
PubChem CID59594858
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc([N+](=O)[O-])c(O)c1O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O7/c19-13(17-11-3-1-2-10(8-11)16(22)23)7-5-9-4-6-12(18(24)25)15(21)14(9)20/h1-4,6,8,20-21H,5,7H2,(H,17,19)(H,22,23)
InChIKeyGQVGTXRDWCHCFU-UHFFFAOYSA-N
XLogP2.28
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid (CID 59594858) is 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid is O=C(CCc1ccc([N+](=O)[O-])c(O)c1O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid?
The InChIKey is GQVGTXRDWCHCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c19-13(17-11-3-1-2-10(8-11)16(22)23)7-5-9-4-6-12(18(24)25)15(21)14(9)20/h1-4,6,8,20-21H,5,7H2,(H,17,19)(H,22,23).
What are the key properties of 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid?
3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid has a molecular weight of 346.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxy-4-nitrophenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 59594858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).