3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid

C15H12N2O7 — CID 3008363

IUPAC3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
InChIKeyQJJTVMOQLIBKLH-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.62
Rot. Bonds6

About 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid

3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid (PubChem CID 3008363) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid
PubChem CID3008363
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
InChIKeyQJJTVMOQLIBKLH-UHFFFAOYSA-N
XLogP2.62
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.62
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

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Phenol, 4-(1-methylethyl)-2,6-dinitro-
CID 77730
4-Hydroxy-3-nitrophenylacetic acid
CID 447364
3,5-Dinitro(1,1'-biphenyl)-2-ol
CID 12900
3-Nitro(1,1'-biphenyl)-4-ol
CID 13447
4-tert-Butyl-2,6-dinitrophenol
CID 20042
3,3'-Dinitrobisphenol A
CID 219958
2,6-Dinitro-4-octylphenol
CID 20040
3,5-dinitro-L-tyrosine
CID 439948

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid (CID 3008363) is 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid is O=C(O)C(Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid?
The InChIKey is QJJTVMOQLIBKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20).
What are the key properties of 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid?
3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid has a molecular weight of 332.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dinitrophenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 3008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).