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

C9H7N3O7 — CID 135127101

IUPAC3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H7N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,10,13H,1H2,(H,14,15)/b10-5-
InChIKeyXNEJQBCVNKQMOZ-YHYXMXQVSA-N
MW269.17 g/mol
LogP0.86
Rot. Bonds5

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

3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid (PubChem CID 135127101) has the molecular formula C9H7N3O7 and a molecular weight of 269.17 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid
PubChem CID135127101
Molecular FormulaC9H7N3O7
Molecular Weight269.17 g/mol
Exact Mass269.03
IUPAC Name3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H7N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,10,13H,1H2,(H,14,15)/b10-5-
InChIKeyXNEJQBCVNKQMOZ-YHYXMXQVSA-N
XLogP0.86
TPSA167.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
CID 66512196
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
manganese;bis(2,4,6-trinitrophenol)
CID 131879151

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid (CID 135127101) is 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid is [H]/N=C(/Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid?
The InChIKey is XNEJQBCVNKQMOZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C9H7N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,10,13H,1H2,(H,14,15)/b10-5-.
What are the key properties of 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid?
3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid has a molecular weight of 269.17 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid is sourced from PubChem (CID 135127101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).