(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one

C12H12ClN3O — CID 124506249

IUPAC(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one
SMILES[N-]=[N+]=N[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C12H12ClN3O/c13-10-6-2-1-5-9(10)12(15-16-14)8-4-3-7-11(12)17/h1-2,5-6H,3-4,7-8H2/t12-/m1/s1
InChIKeyQCWNUOLEUGUXCR-GFCCVEGCSA-N
MW249.70 g/mol
LogP3.99
Rot. Bonds2

About (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one

(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one (PubChem CID 124506249) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one
PubChem CID124506249
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one
SMILES[N-]=[N+]=N[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C12H12ClN3O/c13-10-6-2-1-5-9(10)12(15-16-14)8-4-3-7-11(12)17/h1-2,5-6H,3-4,7-8H2/t12-/m1/s1
InChIKeyQCWNUOLEUGUXCR-GFCCVEGCSA-N
XLogP3.99
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one?
The IUPAC name of (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one (CID 124506249) is (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one.
What is the SMILES notation for (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one?
The canonical SMILES for (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one is [N-]=[N+]=N[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one?
The InChIKey is QCWNUOLEUGUXCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-10-6-2-1-5-9(10)12(15-16-14)8-4-3-7-11(12)17/h1-2,5-6H,3-4,7-8H2/t12-/m1/s1.
What are the key properties of (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one?
(2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one has a molecular weight of 249.70 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azido-2-(2-chlorophenyl)cyclohexan-1-one is sourced from PubChem (CID 124506249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).