4-(2,6-dibromoanilino)-3-nitrobenzoic acid

C13H8Br2N2O4 — CID 107600877

IUPAC4-(2,6-dibromoanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2c(Br)cccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Br2N2O4/c14-8-2-1-3-9(15)12(8)16-10-5-4-7(13(18)19)6-11(10)17(20)21/h1-6,16H,(H,18,19)
InChIKeyVNYDUWHRCDZTRT-UHFFFAOYSA-N
MW416.03 g/mol
LogP4.56
Rot. Bonds4

About 4-(2,6-dibromoanilino)-3-nitrobenzoic acid

4-(2,6-dibromoanilino)-3-nitrobenzoic acid (PubChem CID 107600877) has the molecular formula C13H8Br2N2O4 and a molecular weight of 416.03 g/mol. Its IUPAC name is 4-(2,6-dibromoanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,6-dibromoanilino)-3-nitrobenzoic acid
PubChem CID107600877
Molecular FormulaC13H8Br2N2O4
Molecular Weight416.03 g/mol
Exact Mass413.89
IUPAC Name4-(2,6-dibromoanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2c(Br)cccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Br2N2O4/c14-8-2-1-3-9(15)12(8)16-10-5-4-7(13(18)19)6-11(10)17(20)21/h1-6,16H,(H,18,19)
InChIKeyVNYDUWHRCDZTRT-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

4-anilino-3-nitrobenzoic acid
CID 3824366
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromoanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,6-dibromoanilino)-3-nitrobenzoic acid (CID 107600877) is 4-(2,6-dibromoanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,6-dibromoanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,6-dibromoanilino)-3-nitrobenzoic acid is O=C(O)c1ccc(Nc2c(Br)cccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,6-dibromoanilino)-3-nitrobenzoic acid?
The InChIKey is VNYDUWHRCDZTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O4/c14-8-2-1-3-9(15)12(8)16-10-5-4-7(13(18)19)6-11(10)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 4-(2,6-dibromoanilino)-3-nitrobenzoic acid?
4-(2,6-dibromoanilino)-3-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 4-(2,6-dibromoanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 107600877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).