2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile

C8H4BrF2N3O2 — CID 130078579

IUPAC2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile
SMILESN#Cc1c(CBr)ncc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2N3O2/c9-1-6-4(2-12)7(14(15)16)5(3-13-6)8(10)11/h3,8H,1H2
InChIKeyVYKYWYGQNTYCJH-UHFFFAOYSA-N
MW292.04 g/mol
LogP2.69
Rot. Bonds3

About 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile

2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile (PubChem CID 130078579) has the molecular formula C8H4BrF2N3O2 and a molecular weight of 292.04 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile
PubChem CID130078579
Molecular FormulaC8H4BrF2N3O2
Molecular Weight292.04 g/mol
Exact Mass290.95
IUPAC Name2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile
SMILESN#Cc1c(CBr)ncc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2N3O2/c9-1-6-4(2-12)7(14(15)16)5(3-13-6)8(10)11/h3,8H,1H2
InChIKeyVYKYWYGQNTYCJH-UHFFFAOYSA-N
XLogP2.69
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.04
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(bromomethyl)-5-(difluoromethyl)-4-iodo-3-nitropyridine
CID 130086547
2-(bromomethyl)-4-chloro-5-(difluoromethyl)pyridine-3-carbonitrile
CID 118810078
2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carbonitrile
CID 130078210
2-(bromomethyl)-5-(difluoromethyl)-4-iodopyridine-3-carbonitrile
CID 130077319
2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine
CID 119021688
2-(aminomethyl)-5-(difluoromethyl)-4-nitropyridin-3-amine
CID 134663951
2-bromo-4-(bromomethyl)-5-(difluoromethyl)-3-nitropyridine
CID 130069731
3-bromo-5-(difluoromethyl)-2-nitropyridine-4-carbonitrile
CID 130108736
4-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxamide
CID 118822344
4-cyano-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 118850099
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-nitropyridine
CID 118827149

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile (CID 130078579) is 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile is N#Cc1c(CBr)ncc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile?
The InChIKey is VYKYWYGQNTYCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3O2/c9-1-6-4(2-12)7(14(15)16)5(3-13-6)8(10)11/h3,8H,1H2.
What are the key properties of 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile?
2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile has a molecular weight of 292.04 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile is sourced from PubChem (CID 130078579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).