2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile

C15H19NO3 — CID 86076724

IUPAC2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile
SMILESCOc1ccc(OC)c(C(=O)C(C)(C)C)c1CC#N
InChIInChI=1S/C15H19NO3/c1-15(2,3)14(17)13-10(8-9-16)11(18-4)6-7-12(13)19-5/h6-7H,8H2,1-5H3
InChIKeyXMGFHNTYRMPAIF-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.00
Rot. Bonds4

About 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile

2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile (PubChem CID 86076724) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile
PubChem CID86076724
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile
SMILESCOc1ccc(OC)c(C(=O)C(C)(C)C)c1CC#N
InChIInChI=1S/C15H19NO3/c1-15(2,3)14(17)13-10(8-9-16)11(18-4)6-7-12(13)19-5/h6-7H,8H2,1-5H3
InChIKeyXMGFHNTYRMPAIF-UHFFFAOYSA-N
XLogP3.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile?
The IUPAC name of 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile (CID 86076724) is 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile is COc1ccc(OC)c(C(=O)C(C)(C)C)c1CC#N.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile?
The InChIKey is XMGFHNTYRMPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)14(17)13-10(8-9-16)11(18-4)6-7-12(13)19-5/h6-7H,8H2,1-5H3.
What are the key properties of 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile?
2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile is sourced from PubChem (CID 86076724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).