2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile

C12H13NO2 — CID 134639504

IUPAC2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
SMILESCCOc1cccc(C(C)C=O)c1C#N
InChIInChI=1S/C12H13NO2/c1-3-15-12-6-4-5-10(9(2)8-14)11(12)7-13/h4-6,8-9H,3H2,1-2H3
InChIKeyUPXLORMHGIXLGV-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.26
Rot. Bonds4

About 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile

2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile (PubChem CID 134639504) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
PubChem CID134639504
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
SMILESCCOc1cccc(C(C)C=O)c1C#N
InChIInChI=1S/C12H13NO2/c1-3-15-12-6-4-5-10(9(2)8-14)11(12)7-13/h4-6,8-9H,3H2,1-2H3
InChIKeyUPXLORMHGIXLGV-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

2,6-diethoxybenzonitrile
CID 3018118
2-bromo-6-(1-oxopropan-2-yl)benzonitrile
CID 134639612
2-(2-ethoxy-6-sulfanylphenyl)propanal
CID 134639561
2-(2-chloro-6-ethoxyphenyl)propanal
CID 134639769
2-[3-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639454
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
2-ethoxy-2-(2-ethoxyphenyl)acetonitrile
CID 57193661
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile?
The IUPAC name of 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile (CID 134639504) is 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile.
What is the SMILES notation for 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile?
The canonical SMILES for 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile is CCOc1cccc(C(C)C=O)c1C#N.
What is the InChIKey of 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile?
The InChIKey is UPXLORMHGIXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-12-6-4-5-10(9(2)8-14)11(12)7-13/h4-6,8-9H,3H2,1-2H3.
What are the key properties of 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile?
2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile is sourced from PubChem (CID 134639504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).