3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile

C17H16N2O2 — CID 43185656

IUPAC3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESCC/C(=N\O)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-17(19-20)15-6-8-16(9-7-15)21-12-14-5-3-4-13(10-14)11-18/h3-10,20H,2,12H2,1H3/b19-17+
InChIKeyLMKAIPQGIHODTD-HTXNQAPBSA-N
MW280.33 g/mol
LogP3.73
Rot. Bonds5

About 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile

3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile (PubChem CID 43185656) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
PubChem CID43185656
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESCC/C(=N\O)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-17(19-20)15-6-8-16(9-7-15)21-12-14-5-3-4-13(10-14)11-18/h3-10,20H,2,12H2,1H3/b19-17+
InChIKeyLMKAIPQGIHODTD-HTXNQAPBSA-N
XLogP3.73
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185658
(NZ)-N-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 82916047
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
(NE)-N-[1-[4-(pyridin-4-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 24698943
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile (CID 43185656) is 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile is CC/C(=N\O)c1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The InChIKey is LMKAIPQGIHODTD-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-17(19-20)15-6-8-16(9-7-15)21-12-14-5-3-4-13(10-14)11-18/h3-10,20H,2,12H2,1H3/b19-17+.
What are the key properties of 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 43185656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).