(1-chloro-1-oxopropan-2-yl) formate

C4H5ClO3 — CID 89290637

IUPAC(1-chloro-1-oxopropan-2-yl) formate
SMILESCC(OC=O)C(=O)Cl
InChIInChI=1S/C4H5ClO3/c1-3(4(5)7)8-2-6/h2-3H,1H3
InChIKeyXZPMVBOZECRIRK-UHFFFAOYSA-N
MW136.53 g/mol
LogP0.31
Rot. Bonds3

About (1-chloro-1-oxopropan-2-yl) formate

(1-chloro-1-oxopropan-2-yl) formate (PubChem CID 89290637) has the molecular formula C4H5ClO3 and a molecular weight of 136.53 g/mol. Its IUPAC name is (1-chloro-1-oxopropan-2-yl) formate.

Molecular Properties

Compound Name(1-chloro-1-oxopropan-2-yl) formate
PubChem CID89290637
Molecular FormulaC4H5ClO3
Molecular Weight136.53 g/mol
Exact Mass135.99
IUPAC Name(1-chloro-1-oxopropan-2-yl) formate
SMILESCC(OC=O)C(=O)Cl
InChIInChI=1S/C4H5ClO3/c1-3(4(5)7)8-2-6/h2-3H,1H3
InChIKeyXZPMVBOZECRIRK-UHFFFAOYSA-N
XLogP0.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.53
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(methylamino)-1-oxopropan-2-yl] formate
CID 89053877
3-formyloxybut-3-en-2-yl formate
CID 19350192
1-hydroxypropan-2-yl formate
CID 22152793
4-formyloxypentan-2-yl formate
CID 123880614
propan-2-yl formate;dihydrochloride
CID 141306590
2-cyanoethyl 2-formyloxypropanoate
CID 88550759
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl formate
CID 19964872
1-iodoethyl formate
CID 54523341
propan-2-yl carbonochloridate
CID 7917
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
1-formyloxyethylphosphonic acid
CID 174693537

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1-oxopropan-2-yl) formate?
The IUPAC name of (1-chloro-1-oxopropan-2-yl) formate (CID 89290637) is (1-chloro-1-oxopropan-2-yl) formate.
What is the SMILES notation for (1-chloro-1-oxopropan-2-yl) formate?
The canonical SMILES for (1-chloro-1-oxopropan-2-yl) formate is CC(OC=O)C(=O)Cl.
What is the InChIKey of (1-chloro-1-oxopropan-2-yl) formate?
The InChIKey is XZPMVBOZECRIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO3/c1-3(4(5)7)8-2-6/h2-3H,1H3.
What are the key properties of (1-chloro-1-oxopropan-2-yl) formate?
(1-chloro-1-oxopropan-2-yl) formate has a molecular weight of 136.53 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1-oxopropan-2-yl) formate is sourced from PubChem (CID 89290637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).