2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile

C14H11ClF2N2O2 — CID 153451297

IUPAC2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile
SMILESCN1C(=O)C(Cl)CC=C1c1c(F)cc(OCC#N)cc1F
InChIInChI=1S/C14H11ClF2N2O2/c1-19-12(3-2-9(15)14(19)20)13-10(16)6-8(7-11(13)17)21-5-4-18/h3,6-7,9H,2,5H2,1H3
InChIKeyFXBGQBBDUQKLRV-UHFFFAOYSA-N
MW312.70 g/mol
LogP2.68
Rot. Bonds3

About 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile

2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile (PubChem CID 153451297) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile
PubChem CID153451297
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile
SMILESCN1C(=O)C(Cl)CC=C1c1c(F)cc(OCC#N)cc1F
InChIInChI=1S/C14H11ClF2N2O2/c1-19-12(3-2-9(15)14(19)20)13-10(16)6-8(7-11(13)17)21-5-4-18/h3,6-7,9H,2,5H2,1H3
InChIKeyFXBGQBBDUQKLRV-UHFFFAOYSA-N
XLogP2.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile (CID 153451297) is 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile is CN1C(=O)C(Cl)CC=C1c1c(F)cc(OCC#N)cc1F.
What is the InChIKey of 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile?
The InChIKey is FXBGQBBDUQKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-19-12(3-2-9(15)14(19)20)13-10(16)6-8(7-11(13)17)21-5-4-18/h3,6-7,9H,2,5H2,1H3.
What are the key properties of 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile?
2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile has a molecular weight of 312.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile is sourced from PubChem (CID 153451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).