ethane;3-methyl-5-phenoxybenzonitrile

C16H17NO — CID 145044445

IUPACethane;3-methyl-5-phenoxybenzonitrile
SMILESCC.Cc1cc(C#N)cc(Oc2ccccc2)c1
InChIInChI=1S/C14H11NO.C2H6/c1-11-7-12(10-15)9-14(8-11)16-13-5-3-2-4-6-13;1-2/h2-9H,1H3;1-2H3
InChIKeyVLLVIZAXEJPBSZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP4.69
Rot. Bonds2

About ethane;3-methyl-5-phenoxybenzonitrile

ethane;3-methyl-5-phenoxybenzonitrile (PubChem CID 145044445) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is ethane;3-methyl-5-phenoxybenzonitrile.

Molecular Properties

Compound Nameethane;3-methyl-5-phenoxybenzonitrile
PubChem CID145044445
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Nameethane;3-methyl-5-phenoxybenzonitrile
SMILESCC.Cc1cc(C#N)cc(Oc2ccccc2)c1
InChIInChI=1S/C14H11NO.C2H6/c1-11-7-12(10-15)9-14(8-11)16-13-5-3-2-4-6-13;1-2/h2-9H,1H3;1-2H3
InChIKeyVLLVIZAXEJPBSZ-UHFFFAOYSA-N
XLogP4.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
CID 90871272
3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 58203524
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
1,3-bis[(3,5-diphenoxyphenyl)methoxy]-5-methylbenzene;carbanide;tungsten
CID 158286848
2-methyl-5-phenoxybenzonitrile
CID 156815306
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5-phenoxybenzonitrile?
The IUPAC name of ethane;3-methyl-5-phenoxybenzonitrile (CID 145044445) is ethane;3-methyl-5-phenoxybenzonitrile.
What is the SMILES notation for ethane;3-methyl-5-phenoxybenzonitrile?
The canonical SMILES for ethane;3-methyl-5-phenoxybenzonitrile is CC.Cc1cc(C#N)cc(Oc2ccccc2)c1.
What is the InChIKey of ethane;3-methyl-5-phenoxybenzonitrile?
The InChIKey is VLLVIZAXEJPBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO.C2H6/c1-11-7-12(10-15)9-14(8-11)16-13-5-3-2-4-6-13;1-2/h2-9H,1H3;1-2H3.
What are the key properties of ethane;3-methyl-5-phenoxybenzonitrile?
ethane;3-methyl-5-phenoxybenzonitrile has a molecular weight of 239.32 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-phenoxybenzonitrile is sourced from PubChem (CID 145044445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).