[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride

C13H17Cl2NO — CID 43834305

IUPAC[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride
SMILESC[NH2+]C1(c2ccccc2Cl)CCCCC1=O.[Cl-]
InChIInChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
InChIKeyVCMGMSHEPQENPE-UHFFFAOYSA-N
MW274.19 g/mol
LogP-1.12
Rot. Bonds2

About [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride

[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride (PubChem CID 43834305) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride
PubChem CID43834305
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride
SMILESC[NH2+]C1(c2ccccc2Cl)CCCCC1=O.[Cl-]
InChIInChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
InChIKeyVCMGMSHEPQENPE-UHFFFAOYSA-N
XLogP-1.12
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride?
The IUPAC name of [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride (CID 43834305) is [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride.
What is the SMILES notation for [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride?
The canonical SMILES for [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride is C[NH2+]C1(c2ccccc2Cl)CCCCC1=O.[Cl-].
What is the InChIKey of [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride?
The InChIKey is VCMGMSHEPQENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H.
What are the key properties of [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride?
[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride has a molecular weight of 274.19 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium chloride is sourced from PubChem (CID 43834305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).