2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile

C13H13NO2 — CID 65497135

IUPAC2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccccc2C=O)CC1
InChIInChI=1S/C13H13NO2/c14-8-7-13(5-6-13)10-16-12-4-2-1-3-11(12)9-15/h1-4,9H,5-7,10H2
InChIKeyASEGHEJOLBGTBV-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.57
Rot. Bonds5

About 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65497135) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65497135
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccccc2C=O)CC1
InChIInChI=1S/C13H13NO2/c14-8-7-13(5-6-13)10-16-12-4-2-1-3-11(12)9-15/h1-4,9H,5-7,10H2
InChIKeyASEGHEJOLBGTBV-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65497135) is 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccccc2C=O)CC1.
What is the InChIKey of 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is ASEGHEJOLBGTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-8-7-13(5-6-13)10-16-12-4-2-1-3-11(12)9-15/h1-4,9H,5-7,10H2.
What are the key properties of 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-formylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).