2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol

C10H5BrF7N3O3 — CID 137174174

IUPAC2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5BrF7N3O3/c11-6-2-5(21(23)24)1-4(7(6)22)3-19-20-10(17,18)8(12,13)9(14,15)16/h1-3,20,22H/b19-3-
InChIKeyUZQQBDNENUWYCS-OQOIWIOPSA-N
MW428.06 g/mol
LogP3.78
Rot. Bonds5

About 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol

2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol (PubChem CID 137174174) has the molecular formula C10H5BrF7N3O3 and a molecular weight of 428.06 g/mol. Its IUPAC name is 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol
PubChem CID137174174
Molecular FormulaC10H5BrF7N3O3
Molecular Weight428.06 g/mol
Exact Mass426.94
IUPAC Name2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5BrF7N3O3/c11-6-2-5(21(23)24)1-4(7(6)22)3-19-20-10(17,18)8(12,13)9(14,15)16/h1-3,20,22H/b19-3-
InChIKeyUZQQBDNENUWYCS-OQOIWIOPSA-N
XLogP3.78
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.06
LogP ≤ 53.78
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol (CID 137174174) is 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol?
The InChIKey is UZQQBDNENUWYCS-OQOIWIOPSA-N. The full InChI is InChI=1S/C10H5BrF7N3O3/c11-6-2-5(21(23)24)1-4(7(6)22)3-19-20-10(17,18)8(12,13)9(14,15)16/h1-3,20,22H/b19-3-.
What are the key properties of 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol?
2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol has a molecular weight of 428.06 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol is sourced from PubChem (CID 137174174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).