3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile

C14H15NO2 — CID 43156965

IUPAC3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C)cc1C(C#N)C(=O)C1CC1
InChIInChI=1S/C14H15NO2/c1-9-3-6-13(17-2)11(7-9)12(8-15)14(16)10-4-5-10/h3,6-7,10,12H,4-5H2,1-2H3
InChIKeyXTXCVUYKERHDRK-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.59
Rot. Bonds4

About 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile

3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile (PubChem CID 43156965) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
PubChem CID43156965
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C)cc1C(C#N)C(=O)C1CC1
InChIInChI=1S/C14H15NO2/c1-9-3-6-13(17-2)11(7-9)12(8-15)14(16)10-4-5-10/h3,6-7,10,12H,4-5H2,1-2H3
InChIKeyXTXCVUYKERHDRK-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
N-[2-[1-(2-methoxy-5-methylphenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706375
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
1-cyclohexyl-2-(2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 103459031
N-(dicyclopropylmethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43204161

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile (CID 43156965) is 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile is COc1ccc(C)cc1C(C#N)C(=O)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The InChIKey is XTXCVUYKERHDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-3-6-13(17-2)11(7-9)12(8-15)14(16)10-4-5-10/h3,6-7,10,12H,4-5H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43156965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).