2-(3-methoxyphenyl)-3-oxopropanenitrile

C10H9NO2 — CID 10352196

IUPAC2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C=O)c1
InChIInChI=1S/C10H9NO2/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,7,9H,1H3
InChIKeyAITHGEJVZFFXRB-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.50
Rot. Bonds3

About 2-(3-methoxyphenyl)-3-oxopropanenitrile

2-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 10352196) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID10352196
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C=O)c1
InChIInChI=1S/C10H9NO2/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,7,9H,1H3
InChIKeyAITHGEJVZFFXRB-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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

2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2-(3-methoxyphenyl)-4-oxobutanenitrile
CID 14107117
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-(3-methoxyphenyl)-2-methylpent-4-enal
CID 174715071
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-3-oxopropanenitrile (CID 10352196) is 2-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is AITHGEJVZFFXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,7,9H,1H3.
What are the key properties of 2-(3-methoxyphenyl)-3-oxopropanenitrile?
2-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 175.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 10352196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).