(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one

C12H12ClNO — CID 11287482

IUPAC(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one
SMILESNC1=CC(=O)C[C@@H](c2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,7-8H,5-6,14H2/t8-/m0/s1
InChIKeyFSLVCOGYDAMUCY-QMMMGPOBSA-N
MW221.69 g/mol
LogP2.63
Rot. Bonds1

About (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one

(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one (PubChem CID 11287482) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one
PubChem CID11287482
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one
SMILESNC1=CC(=O)C[C@@H](c2ccccc2Cl)C1
InChIInChI=1S/C12H12ClNO/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,7-8H,5-6,14H2/t8-/m0/s1
InChIKeyFSLVCOGYDAMUCY-QMMMGPOBSA-N
XLogP2.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one (CID 11287482) is (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one is NC1=CC(=O)C[C@@H](c2ccccc2Cl)C1.
What is the InChIKey of (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one?
The InChIKey is FSLVCOGYDAMUCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,7-8H,5-6,14H2/t8-/m0/s1.
What are the key properties of (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one?
(5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one has a molecular weight of 221.69 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-amino-5-(2-chlorophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11287482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).