(3S)-3-(iodoamino)pentan-2-one

C5H10INO — CID 90142832

IUPAC(3S)-3-(iodoamino)pentan-2-one
SMILESCC[C@H](NI)C(C)=O
InChIInChI=1S/C5H10INO/c1-3-5(7-6)4(2)8/h5,7H,3H2,1-2H3/t5-/m0/s1
InChIKeyVUEGBKJSOJTXBR-YFKPBYRVSA-N
MW227.04 g/mol
LogP1.29
Rot. Bonds3

About (3S)-3-(iodoamino)pentan-2-one

(3S)-3-(iodoamino)pentan-2-one (PubChem CID 90142832) has the molecular formula C5H10INO and a molecular weight of 227.04 g/mol. Its IUPAC name is (3S)-3-(iodoamino)pentan-2-one.

Molecular Properties

Compound Name(3S)-3-(iodoamino)pentan-2-one
PubChem CID90142832
Molecular FormulaC5H10INO
Molecular Weight227.04 g/mol
Exact Mass226.98
IUPAC Name(3S)-3-(iodoamino)pentan-2-one
SMILESCC[C@H](NI)C(C)=O
InChIInChI=1S/C5H10INO/c1-3-5(7-6)4(2)8/h5,7H,3H2,1-2H3/t5-/m0/s1
InChIKeyVUEGBKJSOJTXBR-YFKPBYRVSA-N
XLogP1.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(iodoamino)pentan-2-one?
The IUPAC name of (3S)-3-(iodoamino)pentan-2-one (CID 90142832) is (3S)-3-(iodoamino)pentan-2-one.
What is the SMILES notation for (3S)-3-(iodoamino)pentan-2-one?
The canonical SMILES for (3S)-3-(iodoamino)pentan-2-one is CC[C@H](NI)C(C)=O.
What is the InChIKey of (3S)-3-(iodoamino)pentan-2-one?
The InChIKey is VUEGBKJSOJTXBR-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H10INO/c1-3-5(7-6)4(2)8/h5,7H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-3-(iodoamino)pentan-2-one?
(3S)-3-(iodoamino)pentan-2-one has a molecular weight of 227.04 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(iodoamino)pentan-2-one is sourced from PubChem (CID 90142832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).