1,1,1,2,3-pentachloropropane;hydrate

C3H5Cl5O — CID 162340655

IUPAC1,1,1,2,3-pentachloropropane;hydrate
SMILESClCC(Cl)C(Cl)(Cl)Cl.O
InChIInChI=1S/C3H3Cl5.H2O/c4-1-2(5)3(6,7)8;/h2H,1H2;1H2
InChIKeyNUUGRASMIRNNBH-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.38
Rot. Bonds1

About 1,1,1,2,3-pentachloropropane;hydrate

1,1,1,2,3-pentachloropropane;hydrate (PubChem CID 162340655) has the molecular formula C3H5Cl5O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,1,1,2,3-pentachloropropane;hydrate.

Molecular Properties

Compound Name1,1,1,2,3-pentachloropropane;hydrate
PubChem CID162340655
Molecular FormulaC3H5Cl5O
Molecular Weight234.34 g/mol
Exact Mass231.88
IUPAC Name1,1,1,2,3-pentachloropropane;hydrate
SMILESClCC(Cl)C(Cl)(Cl)Cl.O
InChIInChI=1S/C3H3Cl5.H2O/c4-1-2(5)3(6,7)8;/h2H,1H2;1H2
InChIKeyNUUGRASMIRNNBH-UHFFFAOYSA-N
XLogP2.38
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3-pentachloropropane;hydrate?
The IUPAC name of 1,1,1,2,3-pentachloropropane;hydrate (CID 162340655) is 1,1,1,2,3-pentachloropropane;hydrate.
What is the SMILES notation for 1,1,1,2,3-pentachloropropane;hydrate?
The canonical SMILES for 1,1,1,2,3-pentachloropropane;hydrate is ClCC(Cl)C(Cl)(Cl)Cl.O.
What is the InChIKey of 1,1,1,2,3-pentachloropropane;hydrate?
The InChIKey is NUUGRASMIRNNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl5.H2O/c4-1-2(5)3(6,7)8;/h2H,1H2;1H2.
What are the key properties of 1,1,1,2,3-pentachloropropane;hydrate?
1,1,1,2,3-pentachloropropane;hydrate has a molecular weight of 234.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentachloropropane;hydrate is sourced from PubChem (CID 162340655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).