3-(2,5-dibromoanilino)-2-nitrobenzoic acid

C13H8Br2N2O4 — CID 115542274

IUPAC3-(2,5-dibromoanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Br)ccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H8Br2N2O4/c14-7-4-5-9(15)11(6-7)16-10-3-1-2-8(13(18)19)12(10)17(20)21/h1-6,16H,(H,18,19)
InChIKeyVLCUSPKIOHTLJX-UHFFFAOYSA-N
MW416.03 g/mol
LogP4.56
Rot. Bonds4

About 3-(2,5-dibromoanilino)-2-nitrobenzoic acid

3-(2,5-dibromoanilino)-2-nitrobenzoic acid (PubChem CID 115542274) has the molecular formula C13H8Br2N2O4 and a molecular weight of 416.03 g/mol. Its IUPAC name is 3-(2,5-dibromoanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dibromoanilino)-2-nitrobenzoic acid
PubChem CID115542274
Molecular FormulaC13H8Br2N2O4
Molecular Weight416.03 g/mol
Exact Mass413.89
IUPAC Name3-(2,5-dibromoanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Br)ccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H8Br2N2O4/c14-7-4-5-9(15)11(6-7)16-10-3-1-2-8(13(18)19)12(10)17(20)21/h1-6,16H,(H,18,19)
InChIKeyVLCUSPKIOHTLJX-UHFFFAOYSA-N
XLogP4.56
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromoanilino)-2-nitrobenzoic acid?
The IUPAC name of 3-(2,5-dibromoanilino)-2-nitrobenzoic acid (CID 115542274) is 3-(2,5-dibromoanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2,5-dibromoanilino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2,5-dibromoanilino)-2-nitrobenzoic acid is O=C(O)c1cccc(Nc2cc(Br)ccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,5-dibromoanilino)-2-nitrobenzoic acid?
The InChIKey is VLCUSPKIOHTLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O4/c14-7-4-5-9(15)11(6-7)16-10-3-1-2-8(13(18)19)12(10)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 3-(2,5-dibromoanilino)-2-nitrobenzoic acid?
3-(2,5-dibromoanilino)-2-nitrobenzoic acid has a molecular weight of 416.03 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromoanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).