3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile

C9H5ClFNO — CID 81454737

IUPAC3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C9H5ClFNO/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3H,4H2
InChIKeyOZMBQHYLOVYCPZ-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.58
Rot. Bonds2

About 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile

3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 81454737) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
PubChem CID81454737
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C9H5ClFNO/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3H,4H2
InChIKeyOZMBQHYLOVYCPZ-UHFFFAOYSA-N
XLogP2.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
CID 24703509
1-(2-chloro-3-fluorophenyl)but-3-en-1-one
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2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838
2-chloro-N-(2-cyanophenyl)-3-fluorobenzamide
CID 79044792
2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
CID 81454599
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
1-(2-chloro-3-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968326
2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
2-(4-bromo-2-chlorophenyl)-1-(2-chloro-3-fluorophenyl)ethanone
CID 115801799
1-(2-chloro-3-fluorophenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812505
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile (CID 81454737) is 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is OZMBQHYLOVYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3H,4H2.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile?
3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 197.60 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 81454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).