2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol

C13H8BrCl2N3O3 — CID 135615412

IUPAC2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C13H8BrCl2N3O3/c14-10-5-9(19(21)22)3-7(13(10)20)6-17-18-12-2-1-8(15)4-11(12)16/h1-6,18,20H/b17-6+
InChIKeyVZVCDURJJJBIJX-UBKPWBPPSA-N
MW405.04 g/mol
LogP4.82
Rot. Bonds4

About 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol

2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135615412) has the molecular formula C13H8BrCl2N3O3 and a molecular weight of 405.04 g/mol. Its IUPAC name is 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135615412
Molecular FormulaC13H8BrCl2N3O3
Molecular Weight405.04 g/mol
Exact Mass402.91
IUPAC Name2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C13H8BrCl2N3O3/c14-10-5-9(19(21)22)3-7(13(10)20)6-17-18-12-2-1-8(15)4-11(12)16/h1-6,18,20H/b17-6+
InChIKeyVZVCDURJJJBIJX-UBKPWBPPSA-N
XLogP4.82
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
2,4-dichloro-6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 5173716
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135613894
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136717072
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
4-nitro-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135514277
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol (CID 135615412) is 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is VZVCDURJJJBIJX-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H8BrCl2N3O3/c14-10-5-9(19(21)22)3-7(13(10)20)6-17-18-12-2-1-8(15)4-11(12)16/h1-6,18,20H/b17-6+.
What are the key properties of 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol?
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 405.04 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135615412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).