4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

C13H8BrF3N4O3 — CID 137043402

IUPAC4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
InChIInChI=1S/C13H8BrF3N4O3/c14-9-3-7(12(22)10(4-9)21(23)24)5-19-20-11-2-1-8(6-18-11)13(15,16)17/h1-6,22H,(H,18,20)/b19-5+
InChIKeyPVPJVOJRPIYTCV-PTXOJBNSSA-N
MW405.13 g/mol
LogP3.92
Rot. Bonds4

About 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol

4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (PubChem CID 137043402) has the molecular formula C13H8BrF3N4O3 and a molecular weight of 405.13 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
PubChem CID137043402
Molecular FormulaC13H8BrF3N4O3
Molecular Weight405.13 g/mol
Exact Mass403.97
IUPAC Name4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
InChIInChI=1S/C13H8BrF3N4O3/c14-9-3-7(12(22)10(4-9)21(23)24)5-19-20-11-2-1-8(6-18-11)13(15,16)17/h1-6,22H,(H,18,20)/b19-5+
InChIKeyPVPJVOJRPIYTCV-PTXOJBNSSA-N
XLogP3.92
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
CID 7933225
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103998
2,4-dinitro-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135458967
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 136732774
N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126115191
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126090826
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol (CID 137043402) is 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
The InChIKey is PVPJVOJRPIYTCV-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H8BrF3N4O3/c14-9-3-7(12(22)10(4-9)21(23)24)5-19-20-11-2-1-8(6-18-11)13(15,16)17/h1-6,22H,(H,18,20)/b19-5+.
What are the key properties of 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol?
4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol has a molecular weight of 405.13 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137043402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).