3-(2-oxopentoxy)benzonitrile

C12H13NO2 — CID 62044494

IUPAC3-(2-oxopentoxy)benzonitrile
SMILESCCCC(=O)COc1cccc(C#N)c1
InChIInChI=1S/C12H13NO2/c1-2-4-11(14)9-15-12-6-3-5-10(7-12)8-13/h3,5-7H,2,4,9H2,1H3
InChIKeyXYSOXDZIBKGUKK-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.31
Rot. Bonds5

About 3-(2-oxopentoxy)benzonitrile

3-(2-oxopentoxy)benzonitrile (PubChem CID 62044494) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2-oxopentoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-oxopentoxy)benzonitrile
PubChem CID62044494
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2-oxopentoxy)benzonitrile
SMILESCCCC(=O)COc1cccc(C#N)c1
InChIInChI=1S/C12H13NO2/c1-2-4-11(14)9-15-12-6-3-5-10(7-12)8-13/h3,5-7H,2,4,9H2,1H3
InChIKeyXYSOXDZIBKGUKK-UHFFFAOYSA-N
XLogP2.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
N-benzyl-2-(3-cyanophenoxy)-N-ethylacetamide
CID 7964477
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
N-[[(2R)-butan-2-yl]carbamoyl]-2-(3-cyanophenoxy)acetamide
CID 7964489
2-(3-cyanophenoxy)-N-(2-ethoxyphenyl)acetamide
CID 2591399
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
CID 9112805

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopentoxy)benzonitrile?
The IUPAC name of 3-(2-oxopentoxy)benzonitrile (CID 62044494) is 3-(2-oxopentoxy)benzonitrile.
What is the SMILES notation for 3-(2-oxopentoxy)benzonitrile?
The canonical SMILES for 3-(2-oxopentoxy)benzonitrile is CCCC(=O)COc1cccc(C#N)c1.
What is the InChIKey of 3-(2-oxopentoxy)benzonitrile?
The InChIKey is XYSOXDZIBKGUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-4-11(14)9-15-12-6-3-5-10(7-12)8-13/h3,5-7H,2,4,9H2,1H3.
What are the key properties of 3-(2-oxopentoxy)benzonitrile?
3-(2-oxopentoxy)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopentoxy)benzonitrile is sourced from PubChem (CID 62044494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).