2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol

C19H14BrN3O3 — CID 135764877

IUPAC2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)c(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C19H14BrN3O3/c20-14-6-9-19(24)13(10-14)12-21-18-11-16(23(25)26)7-8-17(18)22-15-4-2-1-3-5-15/h1-12,22,24H/b21-12+
InChIKeyDYXSNSKYZVHHDB-CIAFOILYSA-N
MW412.24 g/mol
LogP5.56
Rot. Bonds5

About 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol

2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol (PubChem CID 135764877) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol
PubChem CID135764877
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)c(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C19H14BrN3O3/c20-14-6-9-19(24)13(10-14)12-21-18-11-16(23(25)26)7-8-17(18)22-15-4-2-1-3-5-15/h1-12,22,24H/b21-12+
InChIKeyDYXSNSKYZVHHDB-CIAFOILYSA-N
XLogP5.56
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-hydroxy-5-nitrobenzaldehyde;2-N-phenylbenzene-1,2-diamine
CID 175171738
4-bromo-2-(2,4-dinitroanilino)phenol
CID 86702719
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954

Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The IUPAC name of 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol (CID 135764877) is 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol is O=[N+]([O-])c1ccc(Nc2ccccc2)c(/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The InChIKey is DYXSNSKYZVHHDB-CIAFOILYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c20-14-6-9-19(24)13(10-14)12-21-18-11-16(23(25)26)7-8-17(18)22-15-4-2-1-3-5-15/h1-12,22,24H/b21-12+.
What are the key properties of 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol?
2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol has a molecular weight of 412.24 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol is sourced from PubChem (CID 135764877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).