2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile

C11H10FN3O — CID 129413694

IUPAC2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CNC(=O)C1
InChIInChI=1S/C11H10FN3O/c12-9-2-1-3-10(8(9)5-13)15-7-4-11(16)14-6-7/h1-3,7,15H,4,6H2,(H,14,16)/t7-/m0/s1
InChIKeyVCWPGCMJMDYBKT-ZETCQYMHSA-N
MW219.22 g/mol
LogP1.00
Rot. Bonds2

About 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile

2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile (PubChem CID 129413694) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile
PubChem CID129413694
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CNC(=O)C1
InChIInChI=1S/C11H10FN3O/c12-9-2-1-3-10(8(9)5-13)15-7-4-11(16)14-6-7/h1-3,7,15H,4,6H2,(H,14,16)/t7-/m0/s1
InChIKeyVCWPGCMJMDYBKT-ZETCQYMHSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182731
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 133357352
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
CID 80693483
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 62733839
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
4-[(3,5,6-trifluoro-2-pyridinyl)amino]pyrrolidin-2-one
CID 106192216
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 43636859
3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106189059
2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032537
2-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-fluorobenzonitrile
CID 63625689
2-fluoro-6-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 43400425

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile (CID 129413694) is 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile is N#Cc1c(F)cccc1N[C@@H]1CNC(=O)C1.
What is the InChIKey of 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is VCWPGCMJMDYBKT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10FN3O/c12-9-2-1-3-10(8(9)5-13)15-7-4-11(16)14-6-7/h1-3,7,15H,4,6H2,(H,14,16)/t7-/m0/s1.
What are the key properties of 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile?
2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 219.22 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 129413694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).