1,3-dichloropropan-2-one

C3H4Cl2O — CID 10793

IUPAC1,3-dichloropropan-2-one
SMILESO=C(CCl)CCl
InChIInChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKeySUNMBRGCANLOEG-UHFFFAOYSA-N
MW126.97 g/mol
LogP1.03
Rot. Bonds2

About 1,3-dichloropropan-2-one

1,3-dichloropropan-2-one (PubChem CID 10793) has the molecular formula C3H4Cl2O and a molecular weight of 126.97 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one.

Molecular Properties

Compound Name1,3-dichloropropan-2-one
PubChem CID10793
Molecular FormulaC3H4Cl2O
Molecular Weight126.97 g/mol
Exact Mass125.96
IUPAC Name1,3-dichloropropan-2-one
SMILESO=C(CCl)CCl
InChIInChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKeySUNMBRGCANLOEG-UHFFFAOYSA-N
XLogP1.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.97
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloropropan-2-one;2-methylpropane-1,3-dithiol
CID 159337993
1-chlorohexane-2,4-dione
CID 11084040
2-chloroacetyl chloride;silane
CID 174549758
beryllium bis(2-chloroacetate)
CID 146405283
2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
(4S)-4-amino-1-chloropentan-2-one
CID 174896033
2,2,5-trichloro-4-oxopentanal
CID 54189108
1-chloro-5,5,5-trifluoropentan-2-one
CID 79002115
1,3-dichloropropan-2-one;1,3-dithian-5-one;dithiirane
CID 161330228
tris(2-chloroacetate);iron(3+)
CID 54761770
2-chloroacetyl chloride;ethane
CID 144520290

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-one?
The IUPAC name of 1,3-dichloropropan-2-one (CID 10793) is 1,3-dichloropropan-2-one.
What is the SMILES notation for 1,3-dichloropropan-2-one?
The canonical SMILES for 1,3-dichloropropan-2-one is O=C(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-one?
The InChIKey is SUNMBRGCANLOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2.
What are the key properties of 1,3-dichloropropan-2-one?
1,3-dichloropropan-2-one has a molecular weight of 126.97 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one is sourced from PubChem (CID 10793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).