3-methoxy-4-(2-oxopentoxy)benzonitrile

C13H15NO3 — CID 62042091

IUPAC3-methoxy-4-(2-oxopentoxy)benzonitrile
SMILESCCCC(=O)COc1ccc(C#N)cc1OC
InChIInChI=1S/C13H15NO3/c1-3-4-11(15)9-17-12-6-5-10(8-14)7-13(12)16-2/h5-7H,3-4,9H2,1-2H3
InChIKeyZLXIGNYDZSCBMP-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.31
Rot. Bonds6

About 3-methoxy-4-(2-oxopentoxy)benzonitrile

3-methoxy-4-(2-oxopentoxy)benzonitrile (PubChem CID 62042091) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxopentoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(2-oxopentoxy)benzonitrile
PubChem CID62042091
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-methoxy-4-(2-oxopentoxy)benzonitrile
SMILESCCCC(=O)COc1ccc(C#N)cc1OC
InChIInChI=1S/C13H15NO3/c1-3-4-11(15)9-17-12-6-5-10(8-14)7-13(12)16-2/h5-7H,3-4,9H2,1-2H3
InChIKeyZLXIGNYDZSCBMP-UHFFFAOYSA-N
XLogP2.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
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3-(2-oxopentoxy)benzonitrile
CID 62044494
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
2-(4-cyano-2-methoxyphenoxy)-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 2976145
4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
CID 103065911
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330
2-(4-cyano-2-methoxyphenoxy)-N-methyl-N-phenylacetamide
CID 2492423
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxopentoxy)benzonitrile?
The IUPAC name of 3-methoxy-4-(2-oxopentoxy)benzonitrile (CID 62042091) is 3-methoxy-4-(2-oxopentoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(2-oxopentoxy)benzonitrile?
The canonical SMILES for 3-methoxy-4-(2-oxopentoxy)benzonitrile is CCCC(=O)COc1ccc(C#N)cc1OC.
What is the InChIKey of 3-methoxy-4-(2-oxopentoxy)benzonitrile?
The InChIKey is ZLXIGNYDZSCBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-11(15)9-17-12-6-5-10(8-14)7-13(12)16-2/h5-7H,3-4,9H2,1-2H3.
What are the key properties of 3-methoxy-4-(2-oxopentoxy)benzonitrile?
3-methoxy-4-(2-oxopentoxy)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxopentoxy)benzonitrile is sourced from PubChem (CID 62042091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).