2-(2,6-dinitroanilino)propanoic acid

C9H9N3O6 — CID 89114421

IUPAC2-(2,6-dinitroanilino)propanoic acid
SMILESCC(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O6/c1-5(9(13)14)10-8-6(11(15)16)3-2-4-7(8)12(17)18/h2-5,10H,1H3,(H,13,14)
InChIKeyKLNIWDWRMUMRQA-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.39
Rot. Bonds5

About 2-(2,6-dinitroanilino)propanoic acid

2-(2,6-dinitroanilino)propanoic acid (PubChem CID 89114421) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-(2,6-dinitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(2,6-dinitroanilino)propanoic acid
PubChem CID89114421
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name2-(2,6-dinitroanilino)propanoic acid
SMILESCC(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O6/c1-5(9(13)14)10-8-6(11(15)16)3-2-4-7(8)12(17)18/h2-5,10H,1H3,(H,13,14)
InChIKeyKLNIWDWRMUMRQA-UHFFFAOYSA-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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Related Compounds

(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dinitroanilino)propanoic acid?
The IUPAC name of 2-(2,6-dinitroanilino)propanoic acid (CID 89114421) is 2-(2,6-dinitroanilino)propanoic acid.
What is the SMILES notation for 2-(2,6-dinitroanilino)propanoic acid?
The canonical SMILES for 2-(2,6-dinitroanilino)propanoic acid is CC(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2,6-dinitroanilino)propanoic acid?
The InChIKey is KLNIWDWRMUMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-5(9(13)14)10-8-6(11(15)16)3-2-4-7(8)12(17)18/h2-5,10H,1H3,(H,13,14).
What are the key properties of 2-(2,6-dinitroanilino)propanoic acid?
2-(2,6-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 2-(2,6-dinitroanilino)propanoic acid is sourced from PubChem (CID 89114421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).