1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one

C13H14INO — CID 68910508

IUPAC1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one
SMILESC[C@H](CI)Cn1c(=O)ccc2ccccc21
InChIInChI=1S/C13H14INO/c1-10(8-14)9-15-12-5-3-2-4-11(12)6-7-13(15)16/h2-7,10H,8-9H2,1H3/t10-/m1/s1
InChIKeyMFBYSIMJBVAWAX-SNVBAGLBSA-N
MW327.16 g/mol
LogP3.07
Rot. Bonds3

About 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one

1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one (PubChem CID 68910508) has the molecular formula C13H14INO and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one
PubChem CID68910508
Molecular FormulaC13H14INO
Molecular Weight327.16 g/mol
Exact Mass327.01
IUPAC Name1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one
SMILESC[C@H](CI)Cn1c(=O)ccc2ccccc21
InChIInChI=1S/C13H14INO/c1-10(8-14)9-15-12-5-3-2-4-11(12)6-7-13(15)16/h2-7,10H,8-9H2,1H3/t10-/m1/s1
InChIKeyMFBYSIMJBVAWAX-SNVBAGLBSA-N
XLogP3.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one?
The IUPAC name of 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one (CID 68910508) is 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one.
What is the SMILES notation for 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one?
The canonical SMILES for 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one is C[C@H](CI)Cn1c(=O)ccc2ccccc21.
What is the InChIKey of 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one?
The InChIKey is MFBYSIMJBVAWAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14INO/c1-10(8-14)9-15-12-5-3-2-4-11(12)6-7-13(15)16/h2-7,10H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one?
1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one has a molecular weight of 327.16 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-iodo-2-methylpropyl]quinolin-2-one is sourced from PubChem (CID 68910508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).