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

C8H5BrF2N2O — CID 118834328

IUPAC2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(Br)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C8H5BrF2N2O/c9-6-4(1-2-12)8(14)13-3-5(6)7(10)11/h3,7H,1H2,(H,13,14)
InChIKeyPOFWXXVYAHVOIL-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.14
Rot. Bonds2

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

2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 118834328) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID118834328
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(Br)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C8H5BrF2N2O/c9-6-4(1-2-12)8(14)13-3-5(6)7(10)11/h3,7H,1H2,(H,13,14)
InChIKeyPOFWXXVYAHVOIL-UHFFFAOYSA-N
XLogP2.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (CID 118834328) is 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1c(Br)c(C(F)F)c[nH]c1=O.
What is the InChIKey of 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is POFWXXVYAHVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-6-4(1-2-12)8(14)13-3-5(6)7(10)11/h3,7H,1H2,(H,13,14).
What are the key properties of 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118834328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).