3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid

C11H10F3N3O5 — CID 69143748

IUPAC3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H9N3O3.C2HF3O2/c10-9(11)12-7(13)5-2-1-3-6(4-5)8(14)15;3-2(4,5)1(6)7/h1-4H,(H,14,15)(H4,10,11,12,13);(H,6,7)
InChIKeyPUGBKXBWJIXYAC-UHFFFAOYSA-N
MW321.21 g/mol
LogP0.43
Rot. Bonds2

About 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid

3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69143748) has the molecular formula C11H10F3N3O5 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID69143748
Molecular FormulaC11H10F3N3O5
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H9N3O3.C2HF3O2/c10-9(11)12-7(13)5-2-1-3-6(4-5)8(14)15;3-2(4,5)1(6)7/h1-4H,(H,14,15)(H4,10,11,12,13);(H,6,7)
InChIKeyPUGBKXBWJIXYAC-UHFFFAOYSA-N
XLogP0.43
TPSA156.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid (CID 69143748) is 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid is NC(N)=NC(=O)c1cccc(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PUGBKXBWJIXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3.C2HF3O2/c10-9(11)12-7(13)5-2-1-3-6(4-5)8(14)15;3-2(4,5)1(6)7/h1-4H,(H,14,15)(H4,10,11,12,13);(H,6,7).
What are the key properties of 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 321.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidenecarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69143748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).