2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

C15H17NO3 — CID 55047712

IUPAC2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H17NO3/c1-18-12-7-5-11(6-8-12)13(10-16)15(17)14-4-2-3-9-19-14/h5-8,13-14H,2-4,9H2,1H3
InChIKeyGOMIGRLWNRURAB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.44
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (PubChem CID 55047712) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
PubChem CID55047712
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H17NO3/c1-18-12-7-5-11(6-8-12)13(10-16)15(17)14-4-2-3-9-19-14/h5-8,13-14H,2-4,9H2,1H3
InChIKeyGOMIGRLWNRURAB-UHFFFAOYSA-N
XLogP2.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile
CID 43334751
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
N-[cyclopropyl-(4-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 46449818
2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
CID 62803836
2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile
CID 81330451
2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 82803216
2-(oxane-2-carbonyl)butanenitrile
CID 62214799

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (CID 55047712) is 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)C2CCCCO2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The InChIKey is GOMIGRLWNRURAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-12-7-5-11(6-8-12)13(10-16)15(17)14-4-2-3-9-19-14/h5-8,13-14H,2-4,9H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile has a molecular weight of 259.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 55047712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).