(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one

C16H20INO — CID 51665967

IUPAC(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one
SMILESCC(C)C[C@@H]1CC(=O)C=C(Nc2ccccc2I)C1
InChIInChI=1S/C16H20INO/c1-11(2)7-12-8-13(10-14(19)9-12)18-16-6-4-3-5-15(16)17/h3-6,10-12,18H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyBVYJPDJMXXUESC-LBPRGKRZSA-N
MW369.25 g/mol
LogP4.61
Rot. Bonds4

About (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one

(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one (PubChem CID 51665967) has the molecular formula C16H20INO and a molecular weight of 369.25 g/mol. Its IUPAC name is (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one
PubChem CID51665967
Molecular FormulaC16H20INO
Molecular Weight369.25 g/mol
Exact Mass369.06
IUPAC Name(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one
SMILESCC(C)C[C@@H]1CC(=O)C=C(Nc2ccccc2I)C1
InChIInChI=1S/C16H20INO/c1-11(2)7-12-8-13(10-14(19)9-12)18-16-6-4-3-5-15(16)17/h3-6,10-12,18H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyBVYJPDJMXXUESC-LBPRGKRZSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one (CID 51665967) is (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one is CC(C)C[C@@H]1CC(=O)C=C(Nc2ccccc2I)C1.
What is the InChIKey of (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one?
The InChIKey is BVYJPDJMXXUESC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20INO/c1-11(2)7-12-8-13(10-14(19)9-12)18-16-6-4-3-5-15(16)17/h3-6,10-12,18H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one?
(5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one has a molecular weight of 369.25 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-iodoanilino)-5-(2-methylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 51665967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).