3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

C12H11FN2O — CID 24702661

IUPAC3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2=O)c(F)c1
InChIInChI=1S/C12H11FN2O/c13-11-6-9(7-14)3-4-10(11)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,8H2
InChIKeyBVNMRZHRMDHYIQ-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.82
Rot. Bonds2

About 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 24702661) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID24702661
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2=O)c(F)c1
InChIInChI=1S/C12H11FN2O/c13-11-6-9(7-14)3-4-10(11)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,8H2
InChIKeyBVNMRZHRMDHYIQ-UHFFFAOYSA-N
XLogP1.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (CID 24702661) is 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is BVNMRZHRMDHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c13-11-6-9(7-14)3-4-10(11)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,8H2.
What are the key properties of 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 218.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24702661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).