4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile

C13H12ClN3O2 — CID 80708725

IUPAC4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCCc1noc(COc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H12ClN3O2/c1-2-3-12-16-13(19-17-12)8-18-11-6-10(14)5-4-9(11)7-15/h4-6H,2-3,8H2,1H3
InChIKeyQCNGIXQPDCOSLR-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.13
Rot. Bonds5

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

4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (PubChem CID 80708725) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
PubChem CID80708725
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCCc1noc(COc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H12ClN3O2/c1-2-3-12-16-13(19-17-12)8-18-11-6-10(14)5-4-9(11)7-15/h4-6H,2-3,8H2,1H3
InChIKeyQCNGIXQPDCOSLR-UHFFFAOYSA-N
XLogP3.13
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80601584
3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
5-[(2-fluoro-5-methylphenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 64854154
3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 115595414
4-chloro-2-ethoxybenzonitrile
CID 22721189
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
5-[(2-fluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 60731170
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
4-chloro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzonitrile
CID 114322679
4-chloro-2-pentoxybenzonitrile
CID 63094612
[5-chloro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (CID 80708725) is 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is CCCc1noc(COc2cc(Cl)ccc2C#N)n1.
What is the InChIKey of 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The InChIKey is QCNGIXQPDCOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-3-12-16-13(19-17-12)8-18-11-6-10(14)5-4-9(11)7-15/h4-6H,2-3,8H2,1H3.
What are the key properties of 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile has a molecular weight of 277.71 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 80708725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).