chloro hydrogen carbonate;2-methylpropyl carbonochloridate

C6H10Cl2O5 — CID 174876663

IUPACchloro hydrogen carbonate;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)OCl
InChIInChI=1S/C5H9ClO2.CHClO3/c1-4(2)3-8-5(6)7;2-5-1(3)4/h4H,3H2,1-2H3;(H,3,4)
InChIKeyFPDDYUUUSSTLEK-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.85
Rot. Bonds2

About chloro hydrogen carbonate;2-methylpropyl carbonochloridate

chloro hydrogen carbonate;2-methylpropyl carbonochloridate (PubChem CID 174876663) has the molecular formula C6H10Cl2O5 and a molecular weight of 233.05 g/mol. Its IUPAC name is chloro hydrogen carbonate;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Namechloro hydrogen carbonate;2-methylpropyl carbonochloridate
PubChem CID174876663
Molecular FormulaC6H10Cl2O5
Molecular Weight233.05 g/mol
Exact Mass231.99
IUPAC Namechloro hydrogen carbonate;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)OCl
InChIInChI=1S/C5H9ClO2.CHClO3/c1-4(2)3-8-5(6)7;2-5-1(3)4/h4H,3H2,1-2H3;(H,3,4)
InChIKeyFPDDYUUUSSTLEK-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 chloro hydrogen carbonate;2-methylpropyl carbonochloridate?
The IUPAC name of chloro hydrogen carbonate;2-methylpropyl carbonochloridate (CID 174876663) is chloro hydrogen carbonate;2-methylpropyl carbonochloridate.
What is the SMILES notation for chloro hydrogen carbonate;2-methylpropyl carbonochloridate?
The canonical SMILES for chloro hydrogen carbonate;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.O=C(O)OCl.
What is the InChIKey of chloro hydrogen carbonate;2-methylpropyl carbonochloridate?
The InChIKey is FPDDYUUUSSTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.CHClO3/c1-4(2)3-8-5(6)7;2-5-1(3)4/h4H,3H2,1-2H3;(H,3,4).
What are the key properties of chloro hydrogen carbonate;2-methylpropyl carbonochloridate?
chloro hydrogen carbonate;2-methylpropyl carbonochloridate has a molecular weight of 233.05 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro hydrogen carbonate;2-methylpropyl carbonochloridate is sourced from PubChem (CID 174876663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).