2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol

C13H10BrN3O3 — CID 139061463

IUPAC2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccccc2)c1
InChIInChI=1S/C13H10BrN3O3/c14-12-7-11(17(19)20)6-9(13(12)18)8-15-16-10-4-2-1-3-5-10/h1-8,16,18H/b15-8+
InChIKeyRKDVMLBWCUCGTB-OVCLIPMQSA-N
MW336.15 g/mol
LogP3.51
Rot. Bonds4

About 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol

2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (PubChem CID 139061463) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
PubChem CID139061463
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccccc2)c1
InChIInChI=1S/C13H10BrN3O3/c14-12-7-11(17(19)20)6-9(13(12)18)8-15-16-10-4-2-1-3-5-10/h1-8,16,18H/b15-8+
InChIKeyRKDVMLBWCUCGTB-OVCLIPMQSA-N
XLogP3.51
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.51
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-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136717072
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135419786
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135615412
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135416266
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 5182403
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135833934
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (CID 139061463) is 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccccc2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The InChIKey is RKDVMLBWCUCGTB-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-12-7-11(17(19)20)6-9(13(12)18)8-15-16-10-4-2-1-3-5-10/h1-8,16,18H/b15-8+.
What are the key properties of 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol has a molecular weight of 336.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 139061463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).