2-bromo-5-nitropyridine-4-carbonitrile

C6H2BrN3O2 — CID 119024945

IUPAC2-bromo-5-nitropyridine-4-carbonitrile
SMILESN#Cc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C6H2BrN3O2/c7-6-1-4(2-8)5(3-9-6)10(11)12/h1,3H
InChIKeyPUQBVHJPXLBQHO-UHFFFAOYSA-N
MW228.00 g/mol
LogP1.62
Rot. Bonds1

About 2-bromo-5-nitropyridine-4-carbonitrile

2-bromo-5-nitropyridine-4-carbonitrile (PubChem CID 119024945) has the molecular formula C6H2BrN3O2 and a molecular weight of 228.00 g/mol. Its IUPAC name is 2-bromo-5-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-5-nitropyridine-4-carbonitrile
PubChem CID119024945
Molecular FormulaC6H2BrN3O2
Molecular Weight228.00 g/mol
Exact Mass226.93
IUPAC Name2-bromo-5-nitropyridine-4-carbonitrile
SMILESN#Cc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C6H2BrN3O2/c7-6-1-4(2-8)5(3-9-6)10(11)12/h1,3H
InChIKeyPUQBVHJPXLBQHO-UHFFFAOYSA-N
XLogP1.62
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.00
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4,5-dibromo-2-nitrobenzonitrile
CID 165358777
CID 164551635
CID 164551635
2-bromo-4-(difluoromethyl)-5-nitropyridine
CID 119024108
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
2-bromo-5-hydroxypyridine-4-carbonitrile
CID 118999081
5-bromo-2-nitropyridine-4-carbonitrile
CID 130822879
4,6-dibromopyridine-3-carbonitrile
CID 118846664
2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile
CID 131621426
2-bromo-5-nitro-N-(trideuteriomethyl)pyridin-4-amine
CID 178122513
2-bromo-5-nitro-4-piperidin-1-ylpyridine
CID 137390842
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107793116
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitropyridine-4-carbonitrile?
The IUPAC name of 2-bromo-5-nitropyridine-4-carbonitrile (CID 119024945) is 2-bromo-5-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-bromo-5-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-bromo-5-nitropyridine-4-carbonitrile is N#Cc1cc(Br)ncc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-nitropyridine-4-carbonitrile?
The InChIKey is PUQBVHJPXLBQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrN3O2/c7-6-1-4(2-8)5(3-9-6)10(11)12/h1,3H.
What are the key properties of 2-bromo-5-nitropyridine-4-carbonitrile?
2-bromo-5-nitropyridine-4-carbonitrile has a molecular weight of 228.00 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitropyridine-4-carbonitrile is sourced from PubChem (CID 119024945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).