2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile

C14H15NO3 — CID 65497766

IUPAC2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(OCC2(CC#N)CC2)c(C=O)c1
InChIInChI=1S/C14H15NO3/c1-17-12-2-3-13(11(8-12)9-16)18-10-14(4-5-14)6-7-15/h2-3,8-9H,4-6,10H2,1H3
InChIKeyAPOBYYUOKUUPBS-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.58
Rot. Bonds6

About 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65497766) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65497766
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(OCC2(CC#N)CC2)c(C=O)c1
InChIInChI=1S/C14H15NO3/c1-17-12-2-3-13(11(8-12)9-16)18-10-14(4-5-14)6-7-15/h2-3,8-9H,4-6,10H2,1H3
InChIKeyAPOBYYUOKUUPBS-UHFFFAOYSA-N
XLogP2.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.58
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-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65479511
2-[1-[[2-(1-hydroxyethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 82001771
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 43267879
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-[1-[(2-ethoxy-4-formylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65496923
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile (CID 65497766) is 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile is COc1ccc(OCC2(CC#N)CC2)c(C=O)c1.
What is the InChIKey of 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is APOBYYUOKUUPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-12-2-3-13(11(8-12)9-16)18-10-14(4-5-14)6-7-15/h2-3,8-9H,4-6,10H2,1H3.
What are the key properties of 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).