5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

C10H7F3N2O6 — CID 63110726

IUPAC5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7F3N2O6/c11-10(12,13)4-21-9(18)14-7-2-1-5(15(19)20)3-6(7)8(16)17/h1-3H,4H2,(H,14,18)(H,16,17)
InChIKeyQITSPHJBLQXKLB-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.40
Rot. Bonds4

About 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (PubChem CID 63110726) has the molecular formula C10H7F3N2O6 and a molecular weight of 308.17 g/mol. Its IUPAC name is 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
PubChem CID63110726
Molecular FormulaC10H7F3N2O6
Molecular Weight308.17 g/mol
Exact Mass308.03
IUPAC Name5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7F3N2O6/c11-10(12,13)4-21-9(18)14-7-2-1-5(15(19)20)3-6(7)8(16)17/h1-3H,4H2,(H,14,18)(H,16,17)
InChIKeyQITSPHJBLQXKLB-UHFFFAOYSA-N
XLogP2.40
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 39871460
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (CID 63110726) is 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The InChIKey is QITSPHJBLQXKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O6/c11-10(12,13)4-21-9(18)14-7-2-1-5(15(19)20)3-6(7)8(16)17/h1-3H,4H2,(H,14,18)(H,16,17).
What are the key properties of 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid has a molecular weight of 308.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 63110726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).