2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile

C12H13NO2 — CID 82112548

IUPAC2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCCc1ccc(OC)c(C(C#N)C=O)c1
InChIInChI=1S/C12H13NO2/c1-3-9-4-5-12(15-2)11(6-9)10(7-13)8-14/h4-6,8,10H,3H2,1-2H3
InChIKeyFJBZFKRQBZZFCK-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.06
Rot. Bonds4

About 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile

2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 82112548) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID82112548
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCCc1ccc(OC)c(C(C#N)C=O)c1
InChIInChI=1S/C12H13NO2/c1-3-9-4-5-12(15-2)11(6-9)10(7-13)8-14/h4-6,8,10H,3H2,1-2H3
InChIKeyFJBZFKRQBZZFCK-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.06
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-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
CID 82112546
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946337
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
CID 116940003
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
1-(5-ethyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914618
chloro-(5-ethyl-2-methoxyphenyl)methanamine
CID 116947761
1-(5-ethyl-2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932463
(E)-4-(5-ethyl-2-methoxyphenyl)-4-(methylamino)but-2-enoic acid
CID 116956314
2-amino-2-(5-ethyl-2-methoxyphenyl)ethanethiol
CID 116830495
1-(5-ethyl-2-methoxyphenyl)-N'-methylmethanediamine
CID 116939309

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile (CID 82112548) is 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile is CCc1ccc(OC)c(C(C#N)C=O)c1.
What is the InChIKey of 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is FJBZFKRQBZZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-4-5-12(15-2)11(6-9)10(7-13)8-14/h4-6,8,10H,3H2,1-2H3.
What are the key properties of 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile?
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82112548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).