3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile

C13H11ClN2O2 — CID 47388347

IUPAC3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
SMILESCc1nc(COc2ccc(C#N)cc2Cl)oc1C
InChIInChI=1S/C13H11ClN2O2/c1-8-9(2)18-13(16-8)7-17-12-4-3-10(6-15)5-11(12)14/h3-5H,7H2,1-2H3
InChIKeyQTAKKJNPOQSANO-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.40
Rot. Bonds3

About 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile

3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile (PubChem CID 47388347) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
PubChem CID47388347
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
SMILESCc1nc(COc2ccc(C#N)cc2Cl)oc1C
InChIInChI=1S/C13H11ClN2O2/c1-8-9(2)18-13(16-8)7-17-12-4-3-10(6-15)5-11(12)14/h3-5H,7H2,1-2H3
InChIKeyQTAKKJNPOQSANO-UHFFFAOYSA-N
XLogP3.40
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24668715
3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
CID 78814942
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24675335
3-chloro-4-[(6-methoxy-2-pyridinyl)methoxy]benzonitrile
CID 63985087
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145
2-[(2,4-dichlorophenoxy)methyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 939638
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile (CID 47388347) is 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile is Cc1nc(COc2ccc(C#N)cc2Cl)oc1C.
What is the InChIKey of 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile?
The InChIKey is QTAKKJNPOQSANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8-9(2)18-13(16-8)7-17-12-4-3-10(6-15)5-11(12)14/h3-5H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile?
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile has a molecular weight of 262.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 47388347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).