6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile

C7HBrF3N3O3 — CID 133096300

IUPAC6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1nc(Br)cc([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7HBrF3N3O3/c8-5-1-4(14(15)16)6(3(2-12)13-5)17-7(9,10)11/h1H
InChIKeyIJJHHNAIMRLCEB-UHFFFAOYSA-N
MW312.00 g/mol
LogP2.52
Rot. Bonds2

About 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile

6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile (PubChem CID 133096300) has the molecular formula C7HBrF3N3O3 and a molecular weight of 312.00 g/mol. Its IUPAC name is 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile
PubChem CID133096300
Molecular FormulaC7HBrF3N3O3
Molecular Weight312.00 g/mol
Exact Mass310.92
IUPAC Name6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1nc(Br)cc([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7HBrF3N3O3/c8-5-1-4(14(15)16)6(3(2-12)13-5)17-7(9,10)11/h1H
InChIKeyIJJHHNAIMRLCEB-UHFFFAOYSA-N
XLogP2.52
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
2-amino-6-nitro-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119003073
6-amino-4-nitro-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133096277
6-iodo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134660245
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-(aminomethyl)-6-bromo-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 131411382
2-(chloromethyl)-6-methoxy-4-nitro-3-(trifluoromethoxy)pyridine
CID 118832466
2-[6-fluoro-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593
2-(fluoromethyl)-6-methyl-4-nitro-3-(trifluoromethoxy)pyridine
CID 118826412
6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134669754
4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118810479
2-bromo-5-nitro-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 119006904

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile?
The IUPAC name of 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile (CID 133096300) is 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile is N#Cc1nc(Br)cc([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile?
The InChIKey is IJJHHNAIMRLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBrF3N3O3/c8-5-1-4(14(15)16)6(3(2-12)13-5)17-7(9,10)11/h1H.
What are the key properties of 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile?
6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile has a molecular weight of 312.00 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 133096300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).