4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile

C7HBrF3N3O3 — CID 118810479

IUPAC4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1Br
InChIInChI=1S/C7HBrF3N3O3/c8-5-3(1-12)6(14(15)16)13-2-4(5)17-7(9,10)11/h2H
InChIKeyUFUBEGIUAFWYCC-UHFFFAOYSA-N
MW312.00 g/mol
LogP2.52
Rot. Bonds2

About 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile

4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile (PubChem CID 118810479) has the molecular formula C7HBrF3N3O3 and a molecular weight of 312.00 g/mol. Its IUPAC name is 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile
PubChem CID118810479
Molecular FormulaC7HBrF3N3O3
Molecular Weight312.00 g/mol
Exact Mass310.92
IUPAC Name4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1Br
InChIInChI=1S/C7HBrF3N3O3/c8-5-3(1-12)6(14(15)16)13-2-4(5)17-7(9,10)11/h2H
InChIKeyUFUBEGIUAFWYCC-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-nitro-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 133095287
4-bromo-2-iodo-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118804853
4-bromo-2-methyl-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118839363
6-amino-2-nitro-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133096269
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
3-bromo-5-(difluoromethyl)-2-nitropyridine-4-carbonitrile
CID 130108736
4-bromo-2-(difluoromethyl)-3-nitro-5-(trifluoromethoxy)pyridine
CID 118845681
3-methoxy-4-methyl-2-nitro-5-(trifluoromethoxy)pyridine
CID 134666045
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
4-(fluoromethyl)-3-methyl-2-nitro-5-(trifluoromethoxy)pyridine
CID 118845540
2-bromo-6-fluoro-3-(trifluoromethoxy)benzonitrile
CID 166638347
2-nitro-5-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-sulfonamide
CID 134671424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile (CID 118810479) is 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile is N#Cc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile?
The InChIKey is UFUBEGIUAFWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBrF3N3O3/c8-5-3(1-12)6(14(15)16)13-2-4(5)17-7(9,10)11/h2H.
What are the key properties of 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile?
4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-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 4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 118810479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).