4-formyl-3-(3-methylbut-2-enoxy)benzonitrile

C13H13NO2 — CID 101239651

IUPAC4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
SMILESCC(C)=CCOc1cc(C#N)ccc1C=O
InChIInChI=1S/C13H13NO2/c1-10(2)5-6-16-13-7-11(8-14)3-4-12(13)9-15/h3-5,7,9H,6H2,1-2H3
InChIKeyDYSHWOGOJCQOKW-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.72
Rot. Bonds4

About 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile

4-formyl-3-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 101239651) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
PubChem CID101239651
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
SMILESCC(C)=CCOc1cc(C#N)ccc1C=O
InChIInChI=1S/C13H13NO2/c1-10(2)5-6-16-13-7-11(8-14)3-4-12(13)9-15/h3-5,7,9H,6H2,1-2H3
InChIKeyDYSHWOGOJCQOKW-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-2-enoxy)-4-phenylmethoxybenzaldehyde
CID 56605246
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
CID 166136317
5-fluoro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 91619201
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
CID 126636524
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
3-formyl-4-hydroxybenzonitrile
CID 11789350
3-bromo-4-formylbenzonitrile
CID 20510518
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
5-cyano-2-formylbenzoic acid
CID 130827836

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile (CID 101239651) is 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile is CC(C)=CCOc1cc(C#N)ccc1C=O.
What is the InChIKey of 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is DYSHWOGOJCQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(2)5-6-16-13-7-11(8-14)3-4-12(13)9-15/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile?
4-formyl-3-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 101239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).