carbonyl dichloride;propan-2-one

C4H6Cl2O2 — CID 161102507

IUPACcarbonyl dichloride;propan-2-one
SMILESCC(C)=O.O=C(Cl)Cl
InChIInChI=1S/C3H6O.CCl2O/c1-3(2)4;2-1(3)4/h1-2H3;
InChIKeyUIPRWOSGPFKSBG-UHFFFAOYSA-N
MW157.00 g/mol
LogP2.18
Rot. Bonds

About carbonyl dichloride;propan-2-one

carbonyl dichloride;propan-2-one (PubChem CID 161102507) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is carbonyl dichloride;propan-2-one.

Molecular Properties

Compound Namecarbonyl dichloride;propan-2-one
PubChem CID161102507
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Namecarbonyl dichloride;propan-2-one
SMILESCC(C)=O.O=C(Cl)Cl
InChIInChI=1S/C3H6O.CCl2O/c1-3(2)4;2-1(3)4/h1-2H3;
InChIKeyUIPRWOSGPFKSBG-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175328080

Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;propan-2-one?
The IUPAC name of carbonyl dichloride;propan-2-one (CID 161102507) is carbonyl dichloride;propan-2-one.
What is the SMILES notation for carbonyl dichloride;propan-2-one?
The canonical SMILES for carbonyl dichloride;propan-2-one is CC(C)=O.O=C(Cl)Cl.
What is the InChIKey of carbonyl dichloride;propan-2-one?
The InChIKey is UIPRWOSGPFKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.CCl2O/c1-3(2)4;2-1(3)4/h1-2H3;.
What are the key properties of carbonyl dichloride;propan-2-one?
carbonyl dichloride;propan-2-one has a molecular weight of 157.00 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl dichloride;propan-2-one is sourced from PubChem (CID 161102507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).