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

C10H9NO2 — CID 77230687

IUPAC3-methoxy-4-(2-oxoethyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CC=O
InChIInChI=1S/C10H9NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4H2,1H3
InChIKeyFLXCOBZXWCLUNJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.31
Rot. Bonds3

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

3-methoxy-4-(2-oxoethyl)benzonitrile (PubChem CID 77230687) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxoethyl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(2-oxoethyl)benzonitrile
PubChem CID77230687
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-methoxy-4-(2-oxoethyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CC=O
InChIInChI=1S/C10H9NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4H2,1H3
InChIKeyFLXCOBZXWCLUNJ-UHFFFAOYSA-N
XLogP1.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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3-methoxy-4-(nitrosomethyl)benzonitrile
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4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
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3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
3-methoxy-4-sulfanylbenzonitrile
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(4-cyano-2-methoxyphenyl)borinic acid
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4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
CID 123278933
CID 123278933
3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20991956
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxoethyl)benzonitrile?
The IUPAC name of 3-methoxy-4-(2-oxoethyl)benzonitrile (CID 77230687) is 3-methoxy-4-(2-oxoethyl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(2-oxoethyl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(2-oxoethyl)benzonitrile is COc1cc(C#N)ccc1CC=O.
What is the InChIKey of 3-methoxy-4-(2-oxoethyl)benzonitrile?
The InChIKey is FLXCOBZXWCLUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-methoxy-4-(2-oxoethyl)benzonitrile?
3-methoxy-4-(2-oxoethyl)benzonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxoethyl)benzonitrile is sourced from PubChem (CID 77230687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).