4-bromo-2-(2,4-dinitroanilino)phenol

C12H8BrN3O5 — CID 86702719

IUPAC4-bromo-2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Br)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H
InChIKeyOXDLYMIWMZQTHM-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.71
Rot. Bonds4

About 4-bromo-2-(2,4-dinitroanilino)phenol

4-bromo-2-(2,4-dinitroanilino)phenol (PubChem CID 86702719) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 4-bromo-2-(2,4-dinitroanilino)phenol.

Molecular Properties

Compound Name4-bromo-2-(2,4-dinitroanilino)phenol
PubChem CID86702719
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name4-bromo-2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Br)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H
InChIKeyOXDLYMIWMZQTHM-UHFFFAOYSA-N
XLogP3.71
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,4-dinitroanilino)phenol?
The IUPAC name of 4-bromo-2-(2,4-dinitroanilino)phenol (CID 86702719) is 4-bromo-2-(2,4-dinitroanilino)phenol.
What is the SMILES notation for 4-bromo-2-(2,4-dinitroanilino)phenol?
The canonical SMILES for 4-bromo-2-(2,4-dinitroanilino)phenol is O=[N+]([O-])c1ccc(Nc2cc(Br)ccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-2-(2,4-dinitroanilino)phenol?
The InChIKey is OXDLYMIWMZQTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H.
What are the key properties of 4-bromo-2-(2,4-dinitroanilino)phenol?
4-bromo-2-(2,4-dinitroanilino)phenol has a molecular weight of 354.12 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,4-dinitroanilino)phenol is sourced from PubChem (CID 86702719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).