2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid

C9H5BrF2N2O2 — CID 130078991

IUPAC2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
SMILESN#Cc1c(C(=O)O)cc(C(F)F)nc1CBr
InChIInChI=1S/C9H5BrF2N2O2/c10-2-7-5(3-13)4(9(15)16)1-6(14-7)8(11)12/h1,8H,2H2,(H,15,16)
InChIKeyVNJBDNBIMSMWHH-UHFFFAOYSA-N
MW291.05 g/mol
LogP2.48
Rot. Bonds3

About 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid

2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid (PubChem CID 130078991) has the molecular formula C9H5BrF2N2O2 and a molecular weight of 291.05 g/mol. Its IUPAC name is 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
PubChem CID130078991
Molecular FormulaC9H5BrF2N2O2
Molecular Weight291.05 g/mol
Exact Mass289.95
IUPAC Name2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
SMILESN#Cc1c(C(=O)O)cc(C(F)F)nc1CBr
InChIInChI=1S/C9H5BrF2N2O2/c10-2-7-5(3-13)4(9(15)16)1-6(14-7)8(11)12/h1,8H,2H2,(H,15,16)
InChIKeyVNJBDNBIMSMWHH-UHFFFAOYSA-N
XLogP2.48
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 133106708
2-[4-bromo-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118838596
2-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118832704
2-[2-(chloromethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118821254
3-bromo-2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carbonitrile
CID 130108801
2-bromo-4-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118993248
4-amino-3-cyano-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 118829125
2-(aminomethyl)-6-(difluoromethyl)-4-fluoropyridine-3-carbonitrile
CID 118836753
2-chloro-3-cyano-6-(difluoromethyl)pyridine-4-carboxamide
CID 119016503
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070474
6-amino-2-(bromomethyl)-4-(difluoromethyl)pyridine-3-carbonitrile
CID 130103415
4-(bromomethyl)-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098211

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid (CID 130078991) is 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid is N#Cc1c(C(=O)O)cc(C(F)F)nc1CBr.
What is the InChIKey of 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is VNJBDNBIMSMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O2/c10-2-7-5(3-13)4(9(15)16)1-6(14-7)8(11)12/h1,8H,2H2,(H,15,16).
What are the key properties of 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid?
2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 291.05 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 130078991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).