(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one

C16H20N2O2 — CID 135455703

IUPAC(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccncc1
InChIInChI=1S/C16H20N2O2/c1-4-13(19)15-12(9-16(2,3)10-14(15)20)18-11-5-7-17-8-6-11/h5-8,19H,4,9-10H2,1-3H3/b15-13+,18-12+
InChIKeyDULLNWKJRPBEIC-DDSGDGAWSA-N
MW272.35 g/mol
LogP3.77
Rot. Bonds2

About (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one

(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one (PubChem CID 135455703) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
PubChem CID135455703
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccncc1
InChIInChI=1S/C16H20N2O2/c1-4-13(19)15-12(9-16(2,3)10-14(15)20)18-11-5-7-17-8-6-11/h5-8,19H,4,9-10H2,1-3H3/b15-13+,18-12+
InChIKeyDULLNWKJRPBEIC-DDSGDGAWSA-N
XLogP3.77
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one (CID 135455703) is (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one is CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccncc1.
What is the InChIKey of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one?
The InChIKey is DULLNWKJRPBEIC-DDSGDGAWSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-13(19)15-12(9-16(2,3)10-14(15)20)18-11-5-7-17-8-6-11/h5-8,19H,4,9-10H2,1-3H3/b15-13+,18-12+.
What are the key properties of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one?
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one has a molecular weight of 272.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one is sourced from PubChem (CID 135455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).