(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine

C10H11ClO2 — CID 92980685

IUPAC(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
SMILESClCC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2/t8-/m1/s1
InChIKeyPUZFWZPNWKLEFZ-MRVPVSSYSA-N
MW198.65 g/mol
LogP2.46
Rot. Bonds2

About (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine

(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 92980685) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID92980685
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
SMILESClCC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2/t8-/m1/s1
InChIKeyPUZFWZPNWKLEFZ-MRVPVSSYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
CID 61250075
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine (CID 92980685) is (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine is ClCC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is PUZFWZPNWKLEFZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2/t8-/m1/s1.
What are the key properties of (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 198.65 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 92980685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).