2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid

C11H11F3N2O6 — CID 168594137

IUPAC2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)CO
InChIInChI=1S/C11H11F3N2O6/c12-11(13,14)5-1-7(10(19)20)9(8(2-5)16(21)22)15-3-6(18)4-17/h1-2,6,15,17-18H,3-4H2,(H,19,20)
InChIKeyNNKVNBHEIWFGBE-UHFFFAOYSA-N
MW324.21 g/mol
LogP1.08
Rot. Bonds6

About 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid

2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid (PubChem CID 168594137) has the molecular formula C11H11F3N2O6 and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
PubChem CID168594137
Molecular FormulaC11H11F3N2O6
Molecular Weight324.21 g/mol
Exact Mass324.06
IUPAC Name2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)CO
InChIInChI=1S/C11H11F3N2O6/c12-11(13,14)5-1-7(10(19)20)9(8(2-5)16(21)22)15-3-6(18)4-17/h1-2,6,15,17-18H,3-4H2,(H,19,20)
InChIKeyNNKVNBHEIWFGBE-UHFFFAOYSA-N
XLogP1.08
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.08
H-Bond Donors ≤ 54
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

3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
CID 175705860
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid (CID 168594137) is 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid?
The InChIKey is NNKVNBHEIWFGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O6/c12-11(13,14)5-1-7(10(19)20)9(8(2-5)16(21)22)15-3-6(18)4-17/h1-2,6,15,17-18H,3-4H2,(H,19,20).
What are the key properties of 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid?
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid has a molecular weight of 324.21 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 168594137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).