(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile

C14H17N3O2 — CID 159021108

IUPAC(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+
InChIKeyCZOCYIQWTXOBIQ-UKTHLTGXSA-N
MW259.31 g/mol
LogP1.51
Rot. Bonds6

About (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile

(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile (PubChem CID 159021108) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
PubChem CID159021108
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+
InChIKeyCZOCYIQWTXOBIQ-UKTHLTGXSA-N
XLogP1.51
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile (CID 159021108) is (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C/c1ccc(N(C)CCON)cc1.
What is the InChIKey of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is CZOCYIQWTXOBIQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(18)13(10-15)9-12-3-5-14(6-4-12)17(2)7-8-19-16/h3-6,9H,7-8,16H2,1-2H3/b13-9+.
What are the key properties of (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 159021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).