3-(2,4,6-trinitroanilino)benzoic acid

C13H8N4O8 — CID 631571

IUPAC3-(2,4,6-trinitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)
InChIKeyPOECFHVTFLONRY-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.85
Rot. Bonds6

About 3-(2,4,6-trinitroanilino)benzoic acid

3-(2,4,6-trinitroanilino)benzoic acid (PubChem CID 631571) has the molecular formula C13H8N4O8 and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-(2,4,6-trinitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(2,4,6-trinitroanilino)benzoic acid
PubChem CID631571
Molecular FormulaC13H8N4O8
Molecular Weight348.23 g/mol
Exact Mass348.03
IUPAC Name3-(2,4,6-trinitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)
InChIKeyPOECFHVTFLONRY-UHFFFAOYSA-N
XLogP2.85
TPSA178.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-(2,4,6-trinitroanilino)benzoic acid?
The IUPAC name of 3-(2,4,6-trinitroanilino)benzoic acid (CID 631571) is 3-(2,4,6-trinitroanilino)benzoic acid.
What is the SMILES notation for 3-(2,4,6-trinitroanilino)benzoic acid?
The canonical SMILES for 3-(2,4,6-trinitroanilino)benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4,6-trinitroanilino)benzoic acid?
The InChIKey is POECFHVTFLONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19).
What are the key properties of 3-(2,4,6-trinitroanilino)benzoic acid?
3-(2,4,6-trinitroanilino)benzoic acid has a molecular weight of 348.23 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trinitroanilino)benzoic acid is sourced from PubChem (CID 631571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).