2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol

C7H4BrF3N2O4 — CID 134678331

IUPAC2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
SMILESO=[N+]([O-])c1c(OC(F)(F)F)cnc(CBr)c1O
InChIInChI=1S/C7H4BrF3N2O4/c8-1-3-6(14)5(13(15)16)4(2-12-3)17-7(9,10)11/h2,14H,1H2
InChIKeyNHJFPIPNLFFRHT-UHFFFAOYSA-N
MW317.02 g/mol
LogP2.49
Rot. Bonds3

About 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol

2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol (PubChem CID 134678331) has the molecular formula C7H4BrF3N2O4 and a molecular weight of 317.02 g/mol. Its IUPAC name is 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol.

Molecular Properties

Compound Name2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
PubChem CID134678331
Molecular FormulaC7H4BrF3N2O4
Molecular Weight317.02 g/mol
Exact Mass315.93
IUPAC Name2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
SMILESO=[N+]([O-])c1c(OC(F)(F)F)cnc(CBr)c1O
InChIInChI=1S/C7H4BrF3N2O4/c8-1-3-6(14)5(13(15)16)4(2-12-3)17-7(9,10)11/h2,14H,1H2
InChIKeyNHJFPIPNLFFRHT-UHFFFAOYSA-N
XLogP2.49
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
2-fluoro-3-(fluoromethyl)-4-nitro-5-(trifluoromethoxy)pyridine
CID 134664818
2-[3-methoxy-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134668919
[2-methoxy-4-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134670161
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
3-iodo-4-nitro-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134681097
2-(bromomethyl)-6-iodo-3-nitro-5-(trifluoromethoxy)pyridine
CID 134660726
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
[2-methoxy-3-nitro-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134682011
6-(bromomethyl)-2-fluoro-3-nitro-4-(trifluoromethoxy)pyridine
CID 134658939
4-bromo-2-(difluoromethyl)-3-nitro-5-(trifluoromethoxy)pyridine
CID 118845681

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol?
The IUPAC name of 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol (CID 134678331) is 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol.
What is the SMILES notation for 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol?
The canonical SMILES for 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol is O=[N+]([O-])c1c(OC(F)(F)F)cnc(CBr)c1O.
What is the InChIKey of 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol?
The InChIKey is NHJFPIPNLFFRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O4/c8-1-3-6(14)5(13(15)16)4(2-12-3)17-7(9,10)11/h2,14H,1H2.
What are the key properties of 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol?
2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol has a molecular weight of 317.02 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol is sourced from PubChem (CID 134678331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).