2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol

C5H12ClNO3 — CID 89060075

IUPAC2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol
SMILESCOOCC(C)(CO)NCl
InChIInChI=1S/C5H12ClNO3/c1-5(3-8,7-6)4-10-9-2/h7-8H,3-4H2,1-2H3
InChIKeyLWKHXJYLHOTJEP-UHFFFAOYSA-N
MW169.61 g/mol
LogP0.06
Rot. Bonds5

About 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol

2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol (PubChem CID 89060075) has the molecular formula C5H12ClNO3 and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol.

Molecular Properties

Compound Name2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol
PubChem CID89060075
Molecular FormulaC5H12ClNO3
Molecular Weight169.61 g/mol
Exact Mass169.05
IUPAC Name2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol
SMILESCOOCC(C)(CO)NCl
InChIInChI=1S/C5H12ClNO3/c1-5(3-8,7-6)4-10-9-2/h7-8H,3-4H2,1-2H3
InChIKeyLWKHXJYLHOTJEP-UHFFFAOYSA-N
XLogP0.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol?
The IUPAC name of 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol (CID 89060075) is 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol.
What is the SMILES notation for 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol?
The canonical SMILES for 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol is COOCC(C)(CO)NCl.
What is the InChIKey of 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol?
The InChIKey is LWKHXJYLHOTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO3/c1-5(3-8,7-6)4-10-9-2/h7-8H,3-4H2,1-2H3.
What are the key properties of 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol?
2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol has a molecular weight of 169.61 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-2-methyl-3-methylperoxypropan-1-ol is sourced from PubChem (CID 89060075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).