(2S)-2-(2,4-dinitroanilino)propanoic acid

C9H9N3O6 — CID 5464517

IUPAC(2S)-2-(2,4-dinitroanilino)propanoic acid
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyKKHLKORVTUUSBC-YFKPBYRVSA-N
MW255.19 g/mol
LogP1.39
Rot. Bonds5

About (2S)-2-(2,4-dinitroanilino)propanoic acid

(2S)-2-(2,4-dinitroanilino)propanoic acid (PubChem CID 5464517) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is (2S)-2-(2,4-dinitroanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dinitroanilino)propanoic acid
PubChem CID5464517
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name(2S)-2-(2,4-dinitroanilino)propanoic acid
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyKKHLKORVTUUSBC-YFKPBYRVSA-N
XLogP1.39
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dinitroanilino)propanoic acid?
The IUPAC name of (2S)-2-(2,4-dinitroanilino)propanoic acid (CID 5464517) is (2S)-2-(2,4-dinitroanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,4-dinitroanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2,4-dinitroanilino)propanoic acid is C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-(2,4-dinitroanilino)propanoic acid?
The InChIKey is KKHLKORVTUUSBC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(2,4-dinitroanilino)propanoic acid?
(2S)-2-(2,4-dinitroanilino)propanoic acid has a molecular weight of 255.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dinitroanilino)propanoic acid is sourced from PubChem (CID 5464517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).