(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one

C12H14INO2 — CID 124638076

IUPAC(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one
SMILESC[C@H]1C(=O)OCCN1Cc1ccccc1I
InChIInChI=1S/C12H14INO2/c1-9-12(15)16-7-6-14(9)8-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m0/s1
InChIKeyZRCDZGXFJIJYTN-VIFPVBQESA-N
MW331.15 g/mol
LogP2.04
Rot. Bonds2

About (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one

(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one (PubChem CID 124638076) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one
PubChem CID124638076
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one
SMILESC[C@H]1C(=O)OCCN1Cc1ccccc1I
InChIInChI=1S/C12H14INO2/c1-9-12(15)16-7-6-14(9)8-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m0/s1
InChIKeyZRCDZGXFJIJYTN-VIFPVBQESA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one?
The IUPAC name of (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one (CID 124638076) is (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one.
What is the SMILES notation for (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one?
The canonical SMILES for (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one is C[C@H]1C(=O)OCCN1Cc1ccccc1I.
What is the InChIKey of (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one?
The InChIKey is ZRCDZGXFJIJYTN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14INO2/c1-9-12(15)16-7-6-14(9)8-10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one?
(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one has a molecular weight of 331.15 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one is sourced from PubChem (CID 124638076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).