5-methoxy-2-(2-oxopropoxy)benzonitrile

C11H11NO3 — CID 2917169

IUPAC5-methoxy-2-(2-oxopropoxy)benzonitrile
SMILESCOc1ccc(OCC(C)=O)c(C#N)c1
InChIInChI=1S/C11H11NO3/c1-8(13)7-15-11-4-3-10(14-2)5-9(11)6-12/h3-5H,7H2,1-2H3
InChIKeyMCBKRNBCUHYSJT-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.53
Rot. Bonds4

About 5-methoxy-2-(2-oxopropoxy)benzonitrile

5-methoxy-2-(2-oxopropoxy)benzonitrile (PubChem CID 2917169) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-methoxy-2-(2-oxopropoxy)benzonitrile.

Molecular Properties

Compound Name5-methoxy-2-(2-oxopropoxy)benzonitrile
PubChem CID2917169
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-methoxy-2-(2-oxopropoxy)benzonitrile
SMILESCOc1ccc(OCC(C)=O)c(C#N)c1
InChIInChI=1S/C11H11NO3/c1-8(13)7-15-11-4-3-10(14-2)5-9(11)6-12/h3-5H,7H2,1-2H3
InChIKeyMCBKRNBCUHYSJT-UHFFFAOYSA-N
XLogP1.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethynyl-5-methoxybenzonitrile
CID 166529929
CID 157150366
CID 157150366
1-(3,5-dimethoxyphenoxy)propan-2-one
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[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
3-methoxy-4-(2-oxopropoxy)benzamide
CID 62030666
O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate
CID 121006249
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-oxopropoxy)benzonitrile?
The IUPAC name of 5-methoxy-2-(2-oxopropoxy)benzonitrile (CID 2917169) is 5-methoxy-2-(2-oxopropoxy)benzonitrile.
What is the SMILES notation for 5-methoxy-2-(2-oxopropoxy)benzonitrile?
The canonical SMILES for 5-methoxy-2-(2-oxopropoxy)benzonitrile is COc1ccc(OCC(C)=O)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-(2-oxopropoxy)benzonitrile?
The InChIKey is MCBKRNBCUHYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)7-15-11-4-3-10(14-2)5-9(11)6-12/h3-5H,7H2,1-2H3.
What are the key properties of 5-methoxy-2-(2-oxopropoxy)benzonitrile?
5-methoxy-2-(2-oxopropoxy)benzonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-oxopropoxy)benzonitrile is sourced from PubChem (CID 2917169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).