3-(2-nitro-4-phosphanylanilino)propanoic acid

C9H11N2O4P — CID 142047167

IUPAC3-(2-nitro-4-phosphanylanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(P)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N2O4P/c12-9(13)3-4-10-7-2-1-6(16)5-8(7)11(14)15/h1-2,5,10H,3-4,16H2,(H,12,13)
InChIKeyNTNDWTKCRNYTBJ-UHFFFAOYSA-N
MW242.17 g/mol
LogP0.98
Rot. Bonds5

About 3-(2-nitro-4-phosphanylanilino)propanoic acid

3-(2-nitro-4-phosphanylanilino)propanoic acid (PubChem CID 142047167) has the molecular formula C9H11N2O4P and a molecular weight of 242.17 g/mol. Its IUPAC name is 3-(2-nitro-4-phosphanylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-nitro-4-phosphanylanilino)propanoic acid
PubChem CID142047167
Molecular FormulaC9H11N2O4P
Molecular Weight242.17 g/mol
Exact Mass242.05
IUPAC Name3-(2-nitro-4-phosphanylanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(P)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N2O4P/c12-9(13)3-4-10-7-2-1-6(16)5-8(7)11(14)15/h1-2,5,10H,3-4,16H2,(H,12,13)
InChIKeyNTNDWTKCRNYTBJ-UHFFFAOYSA-N
XLogP0.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 50.98
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-4-phosphanylanilino)propanoic acid?
The IUPAC name of 3-(2-nitro-4-phosphanylanilino)propanoic acid (CID 142047167) is 3-(2-nitro-4-phosphanylanilino)propanoic acid.
What is the SMILES notation for 3-(2-nitro-4-phosphanylanilino)propanoic acid?
The canonical SMILES for 3-(2-nitro-4-phosphanylanilino)propanoic acid is O=C(O)CCNc1ccc(P)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-4-phosphanylanilino)propanoic acid?
The InChIKey is NTNDWTKCRNYTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O4P/c12-9(13)3-4-10-7-2-1-6(16)5-8(7)11(14)15/h1-2,5,10H,3-4,16H2,(H,12,13).
What are the key properties of 3-(2-nitro-4-phosphanylanilino)propanoic acid?
3-(2-nitro-4-phosphanylanilino)propanoic acid has a molecular weight of 242.17 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-phosphanylanilino)propanoic acid is sourced from PubChem (CID 142047167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).