3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid

C11H11NO6 — CID 54499378

IUPAC3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc(CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c13-10(14)2-1-7-3-8(6-11(15)16)5-9(4-7)12(17)18/h3-5H,1-2,6H2,(H,13,14)(H,15,16)
InChIKeyYBIZHLALVUFCIK-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.24
Rot. Bonds6

About 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid

3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid (PubChem CID 54499378) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
PubChem CID54499378
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc(CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c13-10(14)2-1-7-3-8(6-11(15)16)5-9(4-7)12(17)18/h3-5H,1-2,6H2,(H,13,14)(H,15,16)
InChIKeyYBIZHLALVUFCIK-UHFFFAOYSA-N
XLogP1.24
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[carboxy(hydroxy)methyl]-5-nitrophenyl]propanoic acid
CID 134657874
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
5-(3,5-dinitrophenyl)pentan-2-one
CID 174960450
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
8-(3-nitrophenyl)octanoic acid
CID 57120738
3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
CID 118815267
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid (CID 54499378) is 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid is O=C(O)CCc1cc(CC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid?
The InChIKey is YBIZHLALVUFCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-10(14)2-1-7-3-8(6-11(15)16)5-9(4-7)12(17)18/h3-5H,1-2,6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid?
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 54499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).