1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one

C13H21NO2 — CID 58918835

IUPAC1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one
SMILESCC(=O)C/N=C1\CC2CC(C1(C)O)C2(C)C
InChIInChI=1S/C13H21NO2/c1-8(15)7-14-11-6-9-5-10(12(9,2)3)13(11,4)16/h9-10,16H,5-7H2,1-4H3/b14-11+
InChIKeyHXCYDNKYFYKBEB-SDNWHVSQSA-N
MW223.32 g/mol
LogP1.83
Rot. Bonds2

About 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one

1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one (PubChem CID 58918835) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one.

Molecular Properties

Compound Name1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one
PubChem CID58918835
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one
SMILESCC(=O)C/N=C1\CC2CC(C1(C)O)C2(C)C
InChIInChI=1S/C13H21NO2/c1-8(15)7-14-11-6-9-5-10(12(9,2)3)13(11,4)16/h9-10,16H,5-7H2,1-4H3/b14-11+
InChIKeyHXCYDNKYFYKBEB-SDNWHVSQSA-N
XLogP1.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one?
The IUPAC name of 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one (CID 58918835) is 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one.
What is the SMILES notation for 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one?
The canonical SMILES for 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one is CC(=O)C/N=C1\CC2CC(C1(C)O)C2(C)C.
What is the InChIKey of 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one?
The InChIKey is HXCYDNKYFYKBEB-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(15)7-14-11-6-9-5-10(12(9,2)3)13(11,4)16/h9-10,16H,5-7H2,1-4H3/b14-11+.
What are the key properties of 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one?
1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]propan-2-one is sourced from PubChem (CID 58918835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).