2,3,3-trichloropropanal

C3H3Cl3O — CID 18421064

IUPAC2,3,3-trichloropropanal
SMILESO=CC(Cl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O/c4-2(1-7)3(5)6/h1-3H
InChIKeyDVFWJGMFCYZSHA-UHFFFAOYSA-N
MW161.42 g/mol
LogP1.60
Rot. Bonds2

About 2,3,3-trichloropropanal

2,3,3-trichloropropanal (PubChem CID 18421064) has the molecular formula C3H3Cl3O and a molecular weight of 161.42 g/mol. Its IUPAC name is 2,3,3-trichloropropanal.

Molecular Properties

Compound Name2,3,3-trichloropropanal
PubChem CID18421064
Molecular FormulaC3H3Cl3O
Molecular Weight161.42 g/mol
Exact Mass159.92
IUPAC Name2,3,3-trichloropropanal
SMILESO=CC(Cl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O/c4-2(1-7)3(5)6/h1-3H
InChIKeyDVFWJGMFCYZSHA-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloropropanal?
The IUPAC name of 2,3,3-trichloropropanal (CID 18421064) is 2,3,3-trichloropropanal.
What is the SMILES notation for 2,3,3-trichloropropanal?
The canonical SMILES for 2,3,3-trichloropropanal is O=CC(Cl)C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloropropanal?
The InChIKey is DVFWJGMFCYZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O/c4-2(1-7)3(5)6/h1-3H.
What are the key properties of 2,3,3-trichloropropanal?
2,3,3-trichloropropanal has a molecular weight of 161.42 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloropropanal is sourced from PubChem (CID 18421064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).