carbonochloridic acid;oxane

C6H11ClO3 — CID 86597623

IUPACcarbonochloridic acid;oxane
SMILESC1CCOCC1.O=C(O)Cl
InChIInChI=1S/C5H10O.CHClO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H2;(H,3,4)
InChIKeyDNBASDSRFRZPQT-UHFFFAOYSA-N
MW166.60 g/mol
LogP2.09
Rot. Bonds

About carbonochloridic acid;oxane

carbonochloridic acid;oxane (PubChem CID 86597623) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is carbonochloridic acid;oxane.

Molecular Properties

Compound Namecarbonochloridic acid;oxane
PubChem CID86597623
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namecarbonochloridic acid;oxane
SMILESC1CCOCC1.O=C(O)Cl
InChIInChI=1S/C5H10O.CHClO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H2;(H,3,4)
InChIKeyDNBASDSRFRZPQT-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonochloridic acid;oxane?
The IUPAC name of carbonochloridic acid;oxane (CID 86597623) is carbonochloridic acid;oxane.
What is the SMILES notation for carbonochloridic acid;oxane?
The canonical SMILES for carbonochloridic acid;oxane is C1CCOCC1.O=C(O)Cl.
What is the InChIKey of carbonochloridic acid;oxane?
The InChIKey is DNBASDSRFRZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.CHClO2/c1-2-4-6-5-3-1;2-1(3)4/h1-5H2;(H,3,4).
What are the key properties of carbonochloridic acid;oxane?
carbonochloridic acid;oxane has a molecular weight of 166.60 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridic acid;oxane is sourced from PubChem (CID 86597623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).