2-[4-(2-methylpropanoyl)phenoxy]acetonitrile

C12H13NO2 — CID 82076680

IUPAC2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
SMILESCC(C)C(=O)c1ccc(OCC#N)cc1
InChIInChI=1S/C12H13NO2/c1-9(2)12(14)10-3-5-11(6-4-10)15-8-7-13/h3-6,9H,8H2,1-2H3
InChIKeyWMDSRRCHAYATHQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.43
Rot. Bonds4

About 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile

2-[4-(2-methylpropanoyl)phenoxy]acetonitrile (PubChem CID 82076680) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
PubChem CID82076680
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
SMILESCC(C)C(=O)c1ccc(OCC#N)cc1
InChIInChI=1S/C12H13NO2/c1-9(2)12(14)10-3-5-11(6-4-10)15-8-7-13/h3-6,9H,8H2,1-2H3
InChIKeyWMDSRRCHAYATHQ-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-methylbenzamide
CID 9175311
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-fluorobenzamide
CID 9016760
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
3-amino-N-[4-(cyanomethoxy)phenyl]butanamide
CID 61248145
N-[4-(cyanomethoxy)phenyl]-2-methylpentanamide
CID 43242605
2-(4-acetylphenoxy)-N-[4-(cyanomethoxy)phenyl]acetamide
CID 30873439
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
N-[4-(cyanomethoxy)phenyl]-2-methylsulfonylpropanamide
CID 112684914
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile (CID 82076680) is 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile is CC(C)C(=O)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile?
The InChIKey is WMDSRRCHAYATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(2)12(14)10-3-5-11(6-4-10)15-8-7-13/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile?
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropanoyl)phenoxy]acetonitrile is sourced from PubChem (CID 82076680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).