3-chloropropanoyl chloride;oxolane

C7H12Cl2O2 — CID 159867407

IUPAC3-chloropropanoyl chloride;oxolane
SMILESC1CCOC1.O=C(Cl)CCCl
InChIInChI=1S/C4H8O.C3H4Cl2O/c1-2-4-5-3-1;4-2-1-3(5)6/h1-4H2;1-2H2
InChIKeyNRXGGWANQRZOGQ-UHFFFAOYSA-N
MW199.08 g/mol
LogP2.18
Rot. Bonds2

About 3-chloropropanoyl chloride;oxolane

3-chloropropanoyl chloride;oxolane (PubChem CID 159867407) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is 3-chloropropanoyl chloride;oxolane.

Molecular Properties

Compound Name3-chloropropanoyl chloride;oxolane
PubChem CID159867407
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name3-chloropropanoyl chloride;oxolane
SMILESC1CCOC1.O=C(Cl)CCCl
InChIInChI=1S/C4H8O.C3H4Cl2O/c1-2-4-5-3-1;4-2-1-3(5)6/h1-4H2;1-2H2
InChIKeyNRXGGWANQRZOGQ-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromoacetyl chloride;oxolane
CID 175477838
oxolane;propanoyl chloride
CID 159210867
carbonochloridic acid;oxane
CID 86597623
carbonic acid;oxolane
CID 68584797
butanedioic acid;oxolane
CID 70210247
carbonic acid;oxane
CID 70293219
oxolane;propan-2-one
CID 22559816
3-morpholin-4-ylpropanoyl chloride
CID 18967893
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369
carbanide;oxolane;ruthenium(4+)
CID 59871281
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoyl chloride;oxolane?
The IUPAC name of 3-chloropropanoyl chloride;oxolane (CID 159867407) is 3-chloropropanoyl chloride;oxolane.
What is the SMILES notation for 3-chloropropanoyl chloride;oxolane?
The canonical SMILES for 3-chloropropanoyl chloride;oxolane is C1CCOC1.O=C(Cl)CCCl.
What is the InChIKey of 3-chloropropanoyl chloride;oxolane?
The InChIKey is NRXGGWANQRZOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H4Cl2O/c1-2-4-5-3-1;4-2-1-3(5)6/h1-4H2;1-2H2.
What are the key properties of 3-chloropropanoyl chloride;oxolane?
3-chloropropanoyl chloride;oxolane has a molecular weight of 199.08 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanoyl chloride;oxolane is sourced from PubChem (CID 159867407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).