2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile

C9H7BrF2N2O — CID 130084764

IUPAC2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(CBr)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H7BrF2N2O/c10-3-6-5(1-2-13)9(15)14-4-7(6)8(11)12/h4,8H,1,3H2,(H,14,15)
InChIKeyJYLBFHBCEZCJFT-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile

2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 130084764) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID130084764
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(CBr)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H7BrF2N2O/c10-3-6-5(1-2-13)9(15)14-4-7(6)8(11)12/h4,8H,1,3H2,(H,14,15)
InChIKeyJYLBFHBCEZCJFT-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (CID 130084764) is 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1c(CBr)c(C(F)F)c[nH]c1=O.
What is the InChIKey of 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is JYLBFHBCEZCJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-3-6-5(1-2-13)9(15)14-4-7(6)8(11)12/h4,8H,1,3H2,(H,14,15).
What are the key properties of 2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
2-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-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-[4-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 130084764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).