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

C13H10BrN3O3 — CID 135614876

IUPAC4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccccc2)c1O
InChIInChI=1S/C13H10BrN3O3/c14-10-6-9(13(18)12(7-10)17(19)20)8-15-16-11-4-2-1-3-5-11/h1-8,16,18H/b15-8+
InChIKeyCEQSEKKWHQDRDD-OVCLIPMQSA-N
MW336.15 g/mol
LogP3.51
Rot. Bonds4

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

4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (PubChem CID 135614876) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
PubChem CID135614876
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccccc2)c1O
InChIInChI=1S/C13H10BrN3O3/c14-10-6-9(13(18)12(7-10)17(19)20)8-15-16-11-4-2-1-3-5-11/h1-8,16,18H/b15-8+
InChIKeyCEQSEKKWHQDRDD-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-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
4-Bromo-2-tert-butyl-6-[[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135971362
2-{(1E)-2-[(4-nitrophenyl)amino]-2-azavinyl}-4-bromophenol
CID 135559911
5-Bromo-2-hydroxybenzaldehyde phenylhydrazone
CID 135579027
2,4-dibromo-6-[(E)-[(4-nitrophenyl)hydrazono]methyl]phenol
CID 135607403
4-bromo-2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135706749
5-Bromo-2-hydroxy-3-nitro-benzaldehyde O-methyl-oxime
CID 136110927
2-bromo-6-[(E)-(phenylhydrazono)methyl]phenol
CID 137100862
2-bromo-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 137100863
2,4-dinitro-6-[(E)-(phenylhydrazono)methyl]phenol
CID 137100866
4-Bromo-2-{[(4-bromophenyl)imino]methyl}-6-nitrophenol
CID 1042079
4-Bromo-2-nitro-6-[({4-nitrophenyl}imino)methyl]phenol
CID 3908041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol (CID 135614876) is 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccccc2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
The InChIKey is CEQSEKKWHQDRDD-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-10-6-9(13(18)12(7-10)17(19)20)8-15-16-11-4-2-1-3-5-11/h1-8,16,18H/b15-8+.
What are the key properties of 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol?
4-bromo-2-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 4-bromo-2-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135614876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).