1,3-benzodioxol-5-yl 1-chloroethyl carbonate

C10H9ClO5 — CID 86731843

IUPAC1,3-benzodioxol-5-yl 1-chloroethyl carbonate
SMILESCC(Cl)OC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C10H9ClO5/c1-6(11)15-10(12)16-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3
InChIKeySNOZGHXOSFOMKO-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.52
Rot. Bonds2

About 1,3-benzodioxol-5-yl 1-chloroethyl carbonate

1,3-benzodioxol-5-yl 1-chloroethyl carbonate (PubChem CID 86731843) has the molecular formula C10H9ClO5 and a molecular weight of 244.63 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-chloroethyl carbonate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-chloroethyl carbonate
PubChem CID86731843
Molecular FormulaC10H9ClO5
Molecular Weight244.63 g/mol
Exact Mass244.01
IUPAC Name1,3-benzodioxol-5-yl 1-chloroethyl carbonate
SMILESCC(Cl)OC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C10H9ClO5/c1-6(11)15-10(12)16-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3
InChIKeySNOZGHXOSFOMKO-UHFFFAOYSA-N
XLogP2.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43799201
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-chloroethyl carbonate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-chloroethyl carbonate (CID 86731843) is 1,3-benzodioxol-5-yl 1-chloroethyl carbonate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-chloroethyl carbonate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-chloroethyl carbonate is CC(Cl)OC(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-chloroethyl carbonate?
The InChIKey is SNOZGHXOSFOMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO5/c1-6(11)15-10(12)16-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 1-chloroethyl carbonate?
1,3-benzodioxol-5-yl 1-chloroethyl carbonate has a molecular weight of 244.63 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-chloroethyl carbonate is sourced from PubChem (CID 86731843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).