3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one

C12H19NO2 — CID 69448828

IUPAC3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one
SMILESO=C1C=C(N[C@H]2CCCC[C@H]2O)CCC1
InChIInChI=1S/C12H19NO2/c14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15/h8,11-13,15H,1-7H2/t11-,12+/m0/s1
InChIKeyNXXGUKQYFFRIMA-NWDGAFQWSA-N
MW209.29 g/mol
LogP1.52
Rot. Bonds2

About 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one

3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one (PubChem CID 69448828) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one
PubChem CID69448828
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one
SMILESO=C1C=C(N[C@H]2CCCC[C@H]2O)CCC1
InChIInChI=1S/C12H19NO2/c14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15/h8,11-13,15H,1-7H2/t11-,12+/m0/s1
InChIKeyNXXGUKQYFFRIMA-NWDGAFQWSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one?
The IUPAC name of 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one (CID 69448828) is 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one is O=C1C=C(N[C@H]2CCCC[C@H]2O)CCC1.
What is the InChIKey of 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one?
The InChIKey is NXXGUKQYFFRIMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19NO2/c14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15/h8,11-13,15H,1-7H2/t11-,12+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one?
3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-hydroxycyclohexyl]amino]cyclohex-2-en-1-one is sourced from PubChem (CID 69448828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).