2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile

C16H13ClN2O — CID 57147994

IUPAC2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile
SMILESC=C(NOCc1ccccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-12(13-6-8-16(17)9-7-13)19-20-11-15-5-3-2-4-14(15)10-18/h2-9,19H,1,11H2
InChIKeyARDQDTSJLSLHBG-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.90
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile

2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile (PubChem CID 57147994) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile
PubChem CID57147994
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile
SMILESC=C(NOCc1ccccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-12(13-6-8-16(17)9-7-13)19-20-11-15-5-3-2-4-14(15)10-18/h2-9,19H,1,11H2
InChIKeyARDQDTSJLSLHBG-UHFFFAOYSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole
CID 91115766
1-(4-chlorophenyl)-2-cyclopropyl-N-[(2-methyl-3-phenylphenyl)methoxy]ethenamine
CID 54042841
1-(4-chlorophenyl)-2-methyl-N-[(2-methyl-3-phenylphenyl)methoxy]prop-1-en-1-amine
CID 54060641
1-(4-chlorophenyl)-1-cyclopropylidene-N-[(2-methyl-3-phenylphenyl)methoxy]methanamine
CID 54246721
2-[(4-Chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile
CID 58664606
3-(4-Chlorophenyl)-5-(2-phenylethyl)-2,5-dihydro-1,2-oxazole
CID 90883706
5-Benzyl-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole
CID 90933052
1-(4-chlorophenyl)-2-methoxy-N-phenylmethoxyethenamine
CID 91415193
1-(4-chlorophenyl)-2-cyclopropyl-N-phenylmethoxyethenamine
CID 91488896
(E)-N-[(2-chlorophenyl)methoxy]-1-phenylprop-1-en-1-amine
CID 117061102
3-chloro-N'-[(2-cyanophenyl)methoxy]benzenecarboximidamide
CID 133567594

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile (CID 57147994) is 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile is C=C(NOCc1ccccc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile?
The InChIKey is ARDQDTSJLSLHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-12(13-6-8-16(17)9-7-13)19-20-11-15-5-3-2-4-14(15)10-18/h2-9,19H,1,11H2.
What are the key properties of 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile?
2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile has a molecular weight of 284.75 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)ethenylamino]oxymethyl]benzonitrile is sourced from PubChem (CID 57147994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).