(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one

C14H16INO — CID 126187364

IUPAC(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccc(I)cc2)C1=O
InChIInChI=1S/C14H16INO/c1-10-3-2-4-11(14(10)17)9-16-13-7-5-12(15)6-8-13/h5-10,16H,2-4H2,1H3/b11-9-/t10-/m0/s1
InChIKeyWEBUBQPDAILVBY-RGAIUGGKSA-N
MW341.19 g/mol
LogP3.98
Rot. Bonds2

About (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one

(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 126187364) has the molecular formula C14H16INO and a molecular weight of 341.19 g/mol. Its IUPAC name is (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one
PubChem CID126187364
Molecular FormulaC14H16INO
Molecular Weight341.19 g/mol
Exact Mass341.03
IUPAC Name(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccc(I)cc2)C1=O
InChIInChI=1S/C14H16INO/c1-10-3-2-4-11(14(10)17)9-16-13-7-5-12(15)6-8-13/h5-10,16H,2-4H2,1H3/b11-9-/t10-/m0/s1
InChIKeyWEBUBQPDAILVBY-RGAIUGGKSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one (CID 126187364) is (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C/Nc2ccc(I)cc2)C1=O.
What is the InChIKey of (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is WEBUBQPDAILVBY-RGAIUGGKSA-N. The full InChI is InChI=1S/C14H16INO/c1-10-3-2-4-11(14(10)17)9-16-13-7-5-12(15)6-8-13/h5-10,16H,2-4H2,1H3/b11-9-/t10-/m0/s1.
What are the key properties of (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one?
(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 341.19 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 126187364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).