3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile

C10H7F2N3O2 — CID 170563403

IUPAC3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc(N2CC(F)(F)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2N3O2/c11-10(12)5-14(6-10)8-1-7(4-13)2-9(3-8)15(16)17/h1-3H,5-6H2
InChIKeyNNQZRRDLMZUVFN-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.92
Rot. Bonds2

About 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile

3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile (PubChem CID 170563403) has the molecular formula C10H7F2N3O2 and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
PubChem CID170563403
Molecular FormulaC10H7F2N3O2
Molecular Weight239.18 g/mol
Exact Mass239.05
IUPAC Name3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc(N2CC(F)(F)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2N3O2/c11-10(12)5-14(6-10)8-1-7(4-13)2-9(3-8)15(16)17/h1-3H,5-6H2
InChIKeyNNQZRRDLMZUVFN-UHFFFAOYSA-N
XLogP1.92
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitrobenzonitrile
CID 20062
4-(3,3-difluoroazetidin-1-yl)benzonitrile
CID 105447827
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
CID 170563422
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413
5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
CID 119097592
3-(3-fluoro-5-nitrophenyl)prop-2-ynenitrile
CID 116791045
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile (CID 170563403) is 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile is N#Cc1cc(N2CC(F)(F)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is NNQZRRDLMZUVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2/c11-10(12)5-14(6-10)8-1-7(4-13)2-9(3-8)15(16)17/h1-3H,5-6H2.
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile?
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 239.18 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 170563403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).