(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile

C15H18N2O3 — CID 135156158

IUPAC(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile
SMILESCOCC(=O)/C(C#N)=C(/O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)13-6-5-10(8-17-13)14(19)11(7-16)12(18)9-20-4/h5-6,8,19H,9H2,1-4H3/b14-11+
InChIKeySWCLJLXVHJBRBL-SDNWHVSQSA-N
MW274.32 g/mol
LogP2.39
Rot. Bonds4

About (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile

(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile (PubChem CID 135156158) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile
PubChem CID135156158
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile
SMILESCOCC(=O)/C(C#N)=C(/O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)13-6-5-10(8-17-13)14(19)11(7-16)12(18)9-20-4/h5-6,8,19H,9H2,1-4H3/b14-11+
InChIKeySWCLJLXVHJBRBL-SDNWHVSQSA-N
XLogP2.39
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile (CID 135156158) is (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile is COCC(=O)/C(C#N)=C(/O)c1ccc(C(C)(C)C)nc1.
What is the InChIKey of (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile?
The InChIKey is SWCLJLXVHJBRBL-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)13-6-5-10(8-17-13)14(19)11(7-16)12(18)9-20-4/h5-6,8,19H,9H2,1-4H3/b14-11+.
What are the key properties of (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile?
(2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile has a molecular weight of 274.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-tert-butyl-3-pyridinyl)-hydroxymethylidene]-4-methoxy-3-oxobutanenitrile is sourced from PubChem (CID 135156158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).