3-(2,4-dinitroanilino)benzoic acid

C13H9N3O6 — CID 617499

IUPAC3-(2,4-dinitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)
InChIKeyIXLRLXCTHVMJJM-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.94
Rot. Bonds5

About 3-(2,4-dinitroanilino)benzoic acid

3-(2,4-dinitroanilino)benzoic acid (PubChem CID 617499) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)benzoic acid
PubChem CID617499
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name3-(2,4-dinitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)
InChIKeyIXLRLXCTHVMJJM-UHFFFAOYSA-N
XLogP2.94
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)benzoic acid?
The IUPAC name of 3-(2,4-dinitroanilino)benzoic acid (CID 617499) is 3-(2,4-dinitroanilino)benzoic acid.
What is the SMILES notation for 3-(2,4-dinitroanilino)benzoic acid?
The canonical SMILES for 3-(2,4-dinitroanilino)benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitroanilino)benzoic acid?
The InChIKey is IXLRLXCTHVMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18).
What are the key properties of 3-(2,4-dinitroanilino)benzoic acid?
3-(2,4-dinitroanilino)benzoic acid has a molecular weight of 303.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)benzoic acid is sourced from PubChem (CID 617499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).