1-chlorobutan-2-yl carbonochloridate

C5H8Cl2O2 — CID 102239875

IUPAC1-chlorobutan-2-yl carbonochloridate
SMILESCCC(CCl)OC(=O)Cl
InChIInChI=1S/C5H8Cl2O2/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3
InChIKeyDSIYGSDHLCAWAS-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.38
Rot. Bonds3

About 1-chlorobutan-2-yl carbonochloridate

1-chlorobutan-2-yl carbonochloridate (PubChem CID 102239875) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is 1-chlorobutan-2-yl carbonochloridate.

Molecular Properties

Compound Name1-chlorobutan-2-yl carbonochloridate
PubChem CID102239875
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name1-chlorobutan-2-yl carbonochloridate
SMILESCCC(CCl)OC(=O)Cl
InChIInChI=1S/C5H8Cl2O2/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3
InChIKeyDSIYGSDHLCAWAS-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-chlorobutan-2-yl carbonochloridate?
The IUPAC name of 1-chlorobutan-2-yl carbonochloridate (CID 102239875) is 1-chlorobutan-2-yl carbonochloridate.
What is the SMILES notation for 1-chlorobutan-2-yl carbonochloridate?
The canonical SMILES for 1-chlorobutan-2-yl carbonochloridate is CCC(CCl)OC(=O)Cl.
What is the InChIKey of 1-chlorobutan-2-yl carbonochloridate?
The InChIKey is DSIYGSDHLCAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O2/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3.
What are the key properties of 1-chlorobutan-2-yl carbonochloridate?
1-chlorobutan-2-yl carbonochloridate has a molecular weight of 171.02 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutan-2-yl carbonochloridate is sourced from PubChem (CID 102239875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).