2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile

C15H17NO3 — CID 65496923

IUPAC2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCCOc1cc(C=O)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C15H17NO3/c1-2-18-14-9-12(10-17)3-4-13(14)19-11-15(5-6-15)7-8-16/h3-4,9-10H,2,5-7,11H2,1H3
InChIKeyGVZJAUXMTLMUFF-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.97
Rot. Bonds7

About 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65496923) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65496923
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCCOc1cc(C=O)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C15H17NO3/c1-2-18-14-9-12(10-17)3-4-13(14)19-11-15(5-6-15)7-8-16/h3-4,9-10H,2,5-7,11H2,1H3
InChIKeyGVZJAUXMTLMUFF-UHFFFAOYSA-N
XLogP2.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493238
2-[1-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65495663
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480727
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
2-[1-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 79009115
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65496923) is 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile is CCOc1cc(C=O)ccc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is GVZJAUXMTLMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-18-14-9-12(10-17)3-4-13(14)19-11-15(5-6-15)7-8-16/h3-4,9-10H,2,5-7,11H2,1H3.
What are the key properties of 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).