2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile

C9H7BrF2N2O — CID 130084748

IUPAC2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)c(CBr)cc1C(F)F
InChIInChI=1S/C9H7BrF2N2O/c10-4-5-3-6(8(11)12)7(1-2-13)14-9(5)15/h3,8H,1,4H2,(H,14,15)
InChIKeyWDMRPLPXQNUEQP-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.27
Rot. Bonds3

About 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile

2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile (PubChem CID 130084748) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
PubChem CID130084748
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)c(CBr)cc1C(F)F
InChIInChI=1S/C9H7BrF2N2O/c10-4-5-3-6(8(11)12)7(1-2-13)14-9(5)15/h3,8H,1,4H2,(H,14,15)
InChIKeyWDMRPLPXQNUEQP-UHFFFAOYSA-N
XLogP2.27
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130110337
2-[6-amino-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130104792
6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 118815822
2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084342
6-(bromomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-2-one
CID 130079410
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130072565
2-[5-(bromomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084750
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118835128
2-[6-bromo-5-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 119005589
6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130084830
2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118821536
2-[4-(difluoromethyl)-2-methyl-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118834226

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile (CID 130084748) is 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]c(=O)c(CBr)cc1C(F)F.
What is the InChIKey of 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile?
The InChIKey is WDMRPLPXQNUEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-4-5-3-6(8(11)12)7(1-2-13)14-9(5)15/h3,8H,1,4H2,(H,14,15).
What are the key properties of 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile?
2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile has a molecular weight of 277.07 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 130084748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).