cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one

C12H16ClNO2 — CID 138628432

IUPACcis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one
SMILESN[C@@]1(C2CC=CC=C2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C12H16ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,5,8,10,15H,3-4,6-7,14H2/t8?,10-,12-/m1/s1
InChIKeyLTPVQPMBBZEAOH-JAKHEFHJSA-N
MW241.72 g/mol
LogP1.50
Rot. Bonds1

About cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one

cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one (PubChem CID 138628432) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one
PubChem CID138628432
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namecis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one
SMILESN[C@@]1(C2CC=CC=C2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C12H16ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,5,8,10,15H,3-4,6-7,14H2/t8?,10-,12-/m1/s1
InChIKeyLTPVQPMBBZEAOH-JAKHEFHJSA-N
XLogP1.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one?
The IUPAC name of cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one (CID 138628432) is cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one.
What is the SMILES notation for cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one?
The canonical SMILES for cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one is N[C@@]1(C2CC=CC=C2Cl)CCC[C@@H](O)C1=O.
What is the InChIKey of cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one?
The InChIKey is LTPVQPMBBZEAOH-JAKHEFHJSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,5,8,10,15H,3-4,6-7,14H2/t8?,10-,12-/m1/s1.
What are the key properties of cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one?
cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one has a molecular weight of 241.72 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6R)-2-amino-2-(2-chlorocyclohexa-2,4-dien-1-yl)-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 138628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).