propan-2-yl carbonochloridate

C4H7ClO2 — CID 7917

IUPACpropan-2-yl carbonochloridate
SMILESCC(C)OC(=O)Cl
InChIInChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyIVRIRQXJSNCSPQ-UHFFFAOYSA-N
MW122.55 g/mol
LogP1.77
Rot. Bonds1

About propan-2-yl carbonochloridate

propan-2-yl carbonochloridate (PubChem CID 7917) has the molecular formula C4H7ClO2 and a molecular weight of 122.55 g/mol. Its IUPAC name is propan-2-yl carbonochloridate.

Molecular Properties

Compound Namepropan-2-yl carbonochloridate
PubChem CID7917
Molecular FormulaC4H7ClO2
Molecular Weight122.55 g/mol
Exact Mass122.01
IUPAC Namepropan-2-yl carbonochloridate
SMILESCC(C)OC(=O)Cl
InChIInChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyIVRIRQXJSNCSPQ-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.55
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl carbonochloridate
CID 12601448
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
propan-2-yl 2,3,3-trifluoroprop-2-enoate
CID 13033423
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
2-(1,2,2-trichloroethenoxy)propane
CID 86259327
propan-2-yl carbonobromidate
CID 54038908
propan-2-yl acetate;hydrochloride
CID 87336432
chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol
CID 160742921

Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbonochloridate?
The IUPAC name of propan-2-yl carbonochloridate (CID 7917) is propan-2-yl carbonochloridate.
What is the SMILES notation for propan-2-yl carbonochloridate?
The canonical SMILES for propan-2-yl carbonochloridate is CC(C)OC(=O)Cl.
What is the InChIKey of propan-2-yl carbonochloridate?
The InChIKey is IVRIRQXJSNCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3.
What are the key properties of propan-2-yl carbonochloridate?
propan-2-yl carbonochloridate has a molecular weight of 122.55 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbonochloridate is sourced from PubChem (CID 7917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).