(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one

C15H18ClNO — CID 126183052

IUPAC(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one
SMILESCc1ccc(Cl)cc1N/C=C1/CCC[C@@H](C)C1=O
InChIInChI=1S/C15H18ClNO/c1-10-6-7-13(16)8-14(10)17-9-12-5-3-4-11(2)15(12)18/h6-9,11,17H,3-5H2,1-2H3/b12-9-/t11-/m1/s1
InChIKeyXKQMTPDGLWLPEV-ZGSOTFDTSA-N
MW263.77 g/mol
LogP4.33
Rot. Bonds2

About (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one

(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 126183052) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one
PubChem CID126183052
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one
SMILESCc1ccc(Cl)cc1N/C=C1/CCC[C@@H](C)C1=O
InChIInChI=1S/C15H18ClNO/c1-10-6-7-13(16)8-14(10)17-9-12-5-3-4-11(2)15(12)18/h6-9,11,17H,3-5H2,1-2H3/b12-9-/t11-/m1/s1
InChIKeyXKQMTPDGLWLPEV-ZGSOTFDTSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126187500
(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
CID 6580830
(2Z,6R)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
CID 5421328
4-(5-chloro-2-methylanilino)cyclohexan-1-one
CID 117027853
(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one
CID 888887
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793
2-acetamido-N-(5-chloro-2-methylphenyl)-2-cyclopentylacetamide
CID 51272260
cyclohexyl N-(5-chloro-2-methylphenyl)carbamate
CID 4569721
5-chloro-N-(3-cyclopropylcyclohexyl)-2-methylaniline
CID 64594827
N-(5-chloro-2-methylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108511874
N-(5-chloro-2-methylphenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503660
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949

Frequently Asked Questions

What is the IUPAC name of (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one (CID 126183052) is (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one is Cc1ccc(Cl)cc1N/C=C1/CCC[C@@H](C)C1=O.
What is the InChIKey of (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is XKQMTPDGLWLPEV-ZGSOTFDTSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-10-6-7-13(16)8-14(10)17-9-12-5-3-4-11(2)15(12)18/h6-9,11,17H,3-5H2,1-2H3/b12-9-/t11-/m1/s1.
What are the key properties of (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one?
(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 263.77 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 126183052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).