3-formyl-2-(2-methoxyethoxy)benzonitrile

C11H11NO3 — CID 177016506

IUPAC3-formyl-2-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1c(C#N)cccc1C=O
InChIInChI=1S/C11H11NO3/c1-14-5-6-15-11-9(7-12)3-2-4-10(11)8-13/h2-4,8H,5-6H2,1H3
InChIKeyBHEJMOLMYMJNOI-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.40
Rot. Bonds5

About 3-formyl-2-(2-methoxyethoxy)benzonitrile

3-formyl-2-(2-methoxyethoxy)benzonitrile (PubChem CID 177016506) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-formyl-2-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name3-formyl-2-(2-methoxyethoxy)benzonitrile
PubChem CID177016506
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-formyl-2-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1c(C#N)cccc1C=O
InChIInChI=1S/C11H11NO3/c1-14-5-6-15-11-9(7-12)3-2-4-10(11)8-13/h2-4,8H,5-6H2,1H3
InChIKeyBHEJMOLMYMJNOI-UHFFFAOYSA-N
XLogP1.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-3-propoxybenzaldehyde
CID 86623125
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
methyl 3-cyano-2-propoxybenzoate
CID 70107725
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
3-(2-methoxyethoxy)-2-phenylmethoxybenzaldehyde
CID 155923644
3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179950
2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
3-formyl-2-propan-2-ylbenzonitrile
CID 13170202
2-cyano-6-formylbenzoic acid
CID 130839915
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 3-formyl-2-(2-methoxyethoxy)benzonitrile (CID 177016506) is 3-formyl-2-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 3-formyl-2-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 3-formyl-2-(2-methoxyethoxy)benzonitrile is COCCOc1c(C#N)cccc1C=O.
What is the InChIKey of 3-formyl-2-(2-methoxyethoxy)benzonitrile?
The InChIKey is BHEJMOLMYMJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-14-5-6-15-11-9(7-12)3-2-4-10(11)8-13/h2-4,8H,5-6H2,1H3.
What are the key properties of 3-formyl-2-(2-methoxyethoxy)benzonitrile?
3-formyl-2-(2-methoxyethoxy)benzonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 177016506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).