3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid

C11H11NO7 — CID 134657874

IUPAC3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc(C(O)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO7/c13-9(14)2-1-6-3-7(10(15)11(16)17)5-8(4-6)12(18)19/h3-5,10,15H,1-2H2,(H,13,14)(H,16,17)
InChIKeyZLWBQIRCFBIPQM-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.73
Rot. Bonds6

About 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid

3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid (PubChem CID 134657874) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid
PubChem CID134657874
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Name3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc(C(O)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO7/c13-9(14)2-1-6-3-7(10(15)11(16)17)5-8(4-6)12(18)19/h3-5,10,15H,1-2H2,(H,13,14)(H,16,17)
InChIKeyZLWBQIRCFBIPQM-UHFFFAOYSA-N
XLogP0.73
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.73
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid (CID 134657874) is 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid is O=C(O)CCc1cc(C(O)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid?
The InChIKey is ZLWBQIRCFBIPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c13-9(14)2-1-6-3-7(10(15)11(16)17)5-8(4-6)12(18)19/h3-5,10,15H,1-2H2,(H,13,14)(H,16,17).
What are the key properties of 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid?
3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid has a molecular weight of 269.21 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 134657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).