2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile

C14H9ClN4O — CID 174552965

IUPAC2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESCc1c(-n2cccc2-c2nnco2)ccc(C#N)c1Cl
InChIInChI=1S/C14H9ClN4O/c1-9-11(5-4-10(7-16)13(9)15)19-6-2-3-12(19)14-18-17-8-20-14/h2-6,8H,1H3
InChIKeyGGBQBGZWFCLIEF-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.36
Rot. Bonds2

About 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile

2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile (PubChem CID 174552965) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile
PubChem CID174552965
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESCc1c(-n2cccc2-c2nnco2)ccc(C#N)c1Cl
InChIInChI=1S/C14H9ClN4O/c1-9-11(5-4-10(7-16)13(9)15)19-6-2-3-12(19)14-18-17-8-20-14/h2-6,8H,1H3
InChIKeyGGBQBGZWFCLIEF-UHFFFAOYSA-N
XLogP3.36
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrrol-2-yl)-1,3,4-oxadiazole
CID 131153650
2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole
CID 143851495
2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 166112085
2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol
CID 143851327
2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile
CID 91613831
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 123173561
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610989
2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile
CID 69266122
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610988

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile (CID 174552965) is 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile is Cc1c(-n2cccc2-c2nnco2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile?
The InChIKey is GGBQBGZWFCLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c1-9-11(5-4-10(7-16)13(9)15)19-6-2-3-12(19)14-18-17-8-20-14/h2-6,8H,1H3.
What are the key properties of 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile?
2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile has a molecular weight of 284.71 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 174552965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).