2-(2,4-dinitrophenyl)iminopropanoic acid

C9H7N3O6 — CID 71372052

IUPAC2-(2,4-dinitrophenyl)iminopropanoic acid
SMILESC/C(=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,1H3,(H,13,14)/b10-5+
InChIKeyNIXYNDSYGVOHPM-BJMVGYQFSA-N
MW253.17 g/mol
LogP1.68
Rot. Bonds4

About 2-(2,4-dinitrophenyl)iminopropanoic acid

2-(2,4-dinitrophenyl)iminopropanoic acid (PubChem CID 71372052) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)iminopropanoic acid.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)iminopropanoic acid
PubChem CID71372052
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC Name2-(2,4-dinitrophenyl)iminopropanoic acid
SMILESC/C(=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,1H3,(H,13,14)/b10-5+
InChIKeyNIXYNDSYGVOHPM-BJMVGYQFSA-N
XLogP1.68
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,4-dinitrophenyl)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

acetic acid;bis(2,4-dinitrophenol)
CID 88801874
N-(2,4-dinitrophenyl)-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride
CID 134917293
N'-(2,4-dinitrophenyl)methanimidamide
CID 89273511
2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
CID 131880074
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
N-(2,4-dinitrophenyl)-1-methylpyridin-4-imine
CID 10869482
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
CID 102293103

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)iminopropanoic acid?
The IUPAC name of 2-(2,4-dinitrophenyl)iminopropanoic acid (CID 71372052) is 2-(2,4-dinitrophenyl)iminopropanoic acid.
What is the SMILES notation for 2-(2,4-dinitrophenyl)iminopropanoic acid?
The canonical SMILES for 2-(2,4-dinitrophenyl)iminopropanoic acid is C/C(=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2,4-dinitrophenyl)iminopropanoic acid?
The InChIKey is NIXYNDSYGVOHPM-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H7N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,1H3,(H,13,14)/b10-5+.
What are the key properties of 2-(2,4-dinitrophenyl)iminopropanoic acid?
2-(2,4-dinitrophenyl)iminopropanoic acid has a molecular weight of 253.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)iminopropanoic acid is sourced from PubChem (CID 71372052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).