6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine

C11H11ClO4 — CID 12578815

IUPAC6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc2c(c1OCC1CO1)OCCO2
InChIInChI=1S/C11H11ClO4/c12-8-1-2-9-11(14-4-3-13-9)10(8)16-6-7-5-15-7/h1-2,7H,3-6H2
InChIKeyYHCGQVWTTWAROX-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.89
Rot. Bonds3

About 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine

6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine (PubChem CID 12578815) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
PubChem CID12578815
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc2c(c1OCC1CO1)OCCO2
InChIInChI=1S/C11H11ClO4/c12-8-1-2-9-11(14-4-3-13-9)10(8)16-6-7-5-15-7/h1-2,7H,3-6H2
InChIKeyYHCGQVWTTWAROX-UHFFFAOYSA-N
XLogP1.89
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
CID 123641845
[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate
CID 54000340
7-chloro-8-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-2H-chromene
CID 142361592
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
(2S)-2-[(2,6-dichlorophenoxy)methyl]morpholine
CID 42048862
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117299589
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine (CID 12578815) is 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine is Clc1ccc2c(c1OCC1CO1)OCCO2.
What is the InChIKey of 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YHCGQVWTTWAROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-8-1-2-9-11(14-4-3-13-9)10(8)16-6-7-5-15-7/h1-2,7H,3-6H2.
What are the key properties of 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine?
6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 242.66 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 12578815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).