4-(2,5-dimethylphenoxy)-3-oxobutanenitrile

C12H13NO2 — CID 82076707

IUPAC4-(2,5-dimethylphenoxy)-3-oxobutanenitrile
SMILESCc1ccc(C)c(OCC(=O)CC#N)c1
InChIInChI=1S/C12H13NO2/c1-9-3-4-10(2)12(7-9)15-8-11(14)5-6-13/h3-4,7H,5,8H2,1-2H3
InChIKeyIWBMANPZNOXHAU-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.17
Rot. Bonds4

About 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile

4-(2,5-dimethylphenoxy)-3-oxobutanenitrile (PubChem CID 82076707) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)-3-oxobutanenitrile
PubChem CID82076707
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(2,5-dimethylphenoxy)-3-oxobutanenitrile
SMILESCc1ccc(C)c(OCC(=O)CC#N)c1
InChIInChI=1S/C12H13NO2/c1-9-3-4-10(2)12(7-9)15-8-11(14)5-6-13/h3-4,7H,5,8H2,1-2H3
InChIKeyIWBMANPZNOXHAU-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
2-(2,5-dimethylphenoxy)-N,N-diethylacetamide
CID 920931
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
1,4-dimethyl-2-(2-methylprop-2-enoxy)benzene
CID 19047064
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
N-cyclopropyl-2-(2,5-dimethylphenoxy)acetamide
CID 4113350
2-(2,5-dimethylphenoxy)-N-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]acetamide
CID 1012654
2-(2,5-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 958391
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965967

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile?
The IUPAC name of 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile (CID 82076707) is 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile?
The canonical SMILES for 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile is Cc1ccc(C)c(OCC(=O)CC#N)c1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile?
The InChIKey is IWBMANPZNOXHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-3-4-10(2)12(7-9)15-8-11(14)5-6-13/h3-4,7H,5,8H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile?
4-(2,5-dimethylphenoxy)-3-oxobutanenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)-3-oxobutanenitrile is sourced from PubChem (CID 82076707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).