(3S)-3-(chloroamino)-4-methylpentan-2-one

C6H12ClNO — CID 58773466

IUPAC(3S)-3-(chloroamino)-4-methylpentan-2-one
SMILESCC(=O)[C@@H](NCl)C(C)C
InChIInChI=1S/C6H12ClNO/c1-4(2)6(8-7)5(3)9/h4,6,8H,1-3H3/t6-/m0/s1
InChIKeyOVRHXEWBASLSSD-LURJTMIESA-N
MW149.62 g/mol
LogP1.34
Rot. Bonds3

About (3S)-3-(chloroamino)-4-methylpentan-2-one

(3S)-3-(chloroamino)-4-methylpentan-2-one (PubChem CID 58773466) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is (3S)-3-(chloroamino)-4-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-(chloroamino)-4-methylpentan-2-one
PubChem CID58773466
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name(3S)-3-(chloroamino)-4-methylpentan-2-one
SMILESCC(=O)[C@@H](NCl)C(C)C
InChIInChI=1S/C6H12ClNO/c1-4(2)6(8-7)5(3)9/h4,6,8H,1-3H3/t6-/m0/s1
InChIKeyOVRHXEWBASLSSD-LURJTMIESA-N
XLogP1.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(chloroamino)-N,3-dimethylbutanamide
CID 88902514
methane;4-methyl-3-(methylamino)pentan-2-one
CID 158029280
3-methyl-2-(methylamino)-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 154976995
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
4-methyl-3-(pyridin-4-ylmethylamino)pentan-2-one
CID 143524446
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one
CID 77342521
4-hydroxy-3-(methylamino)pentan-2-one
CID 22981507
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
(3R,4R)-4-hydroxy-3-(propan-2-ylamino)pentan-2-one
CID 157133693
N-(2-methyl-4-oxopentan-3-yl)-2-propan-2-ylsulfonylacetamide
CID 64637702
2-(4-chloropyrazol-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 54909730

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloroamino)-4-methylpentan-2-one?
The IUPAC name of (3S)-3-(chloroamino)-4-methylpentan-2-one (CID 58773466) is (3S)-3-(chloroamino)-4-methylpentan-2-one.
What is the SMILES notation for (3S)-3-(chloroamino)-4-methylpentan-2-one?
The canonical SMILES for (3S)-3-(chloroamino)-4-methylpentan-2-one is CC(=O)[C@@H](NCl)C(C)C.
What is the InChIKey of (3S)-3-(chloroamino)-4-methylpentan-2-one?
The InChIKey is OVRHXEWBASLSSD-LURJTMIESA-N. The full InChI is InChI=1S/C6H12ClNO/c1-4(2)6(8-7)5(3)9/h4,6,8H,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3-(chloroamino)-4-methylpentan-2-one?
(3S)-3-(chloroamino)-4-methylpentan-2-one has a molecular weight of 149.62 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloroamino)-4-methylpentan-2-one is sourced from PubChem (CID 58773466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).