2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one

C12H17NO3 — CID 130407636

IUPAC2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CNC2CCCCC2)occ1O
InChIInChI=1S/C12H17NO3/c14-11-6-10(16-8-12(11)15)7-13-9-4-2-1-3-5-9/h6,8-9,13,15H,1-5,7H2
InChIKeyPEYHULHFPLDBAI-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.77
Rot. Bonds3

About 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one

2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one (PubChem CID 130407636) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one
PubChem CID130407636
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CNC2CCCCC2)occ1O
InChIInChI=1S/C12H17NO3/c14-11-6-10(16-8-12(11)15)7-13-9-4-2-1-3-5-9/h6,8-9,13,15H,1-5,7H2
InChIKeyPEYHULHFPLDBAI-UHFFFAOYSA-N
XLogP1.77
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one (CID 130407636) is 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one is O=c1cc(CNC2CCCCC2)occ1O.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one?
The InChIKey is PEYHULHFPLDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-6-10(16-8-12(11)15)7-13-9-4-2-1-3-5-9/h6,8-9,13,15H,1-5,7H2.
What are the key properties of 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one?
2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one has a molecular weight of 223.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 130407636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).