1-chloro-3-hydroperoxypropane

C3H7ClO2 — CID 88813994

IUPAC1-chloro-3-hydroperoxypropane
SMILESOOCCCCl
InChIInChI=1S/C3H7ClO2/c4-2-1-3-6-5/h5H,1-3H2
InChIKeyVXCUZJGJHSEPBW-UHFFFAOYSA-N
MW110.54 g/mol
LogP1.10
Rot. Bonds3

About 1-chloro-3-hydroperoxypropane

1-chloro-3-hydroperoxypropane (PubChem CID 88813994) has the molecular formula C3H7ClO2 and a molecular weight of 110.54 g/mol. Its IUPAC name is 1-chloro-3-hydroperoxypropane.

Molecular Properties

Compound Name1-chloro-3-hydroperoxypropane
PubChem CID88813994
Molecular FormulaC3H7ClO2
Molecular Weight110.54 g/mol
Exact Mass110.01
IUPAC Name1-chloro-3-hydroperoxypropane
SMILESOOCCCCl
InChIInChI=1S/C3H7ClO2/c4-2-1-3-6-5/h5H,1-3H2
InChIKeyVXCUZJGJHSEPBW-UHFFFAOYSA-N
XLogP1.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.54
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-3-hydroperoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dihydroperoxypropane
CID 87409456
1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium
CID 87647573
tris(3-chloropropoxy)-hydroxysilane
CID 141299583
3-hydroperoxypropan-1-amine
CID 90707028
hafnium;1-hydroperoxybutane
CID 159843277
1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-bromo-6-hydroperoxyhexane
CID 11095574
1-hydroperoxyheptadecane
CID 123893325
2-(3-chloropropoxy)acetic acid
CID 19745372
3-chloropropyl acetate;phosphane
CID 88684700
1-chloro-3-(3-chloropropoxy)propane;nitric acid
CID 172696075
magnesium;hydride;1-hydroperoxypentane
CID 175424420

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-hydroperoxypropane?
The IUPAC name of 1-chloro-3-hydroperoxypropane (CID 88813994) is 1-chloro-3-hydroperoxypropane.
What is the SMILES notation for 1-chloro-3-hydroperoxypropane?
The canonical SMILES for 1-chloro-3-hydroperoxypropane is OOCCCCl.
What is the InChIKey of 1-chloro-3-hydroperoxypropane?
The InChIKey is VXCUZJGJHSEPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO2/c4-2-1-3-6-5/h5H,1-3H2.
What are the key properties of 1-chloro-3-hydroperoxypropane?
1-chloro-3-hydroperoxypropane has a molecular weight of 110.54 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-hydroperoxypropane is sourced from PubChem (CID 88813994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).