6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride

C9H6Cl2O3 — CID 82632082

IUPAC6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C9H6Cl2O3/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2H2
InChIKeyFZZLWZWGTZAIJQ-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.49
Rot. Bonds1

About 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride

6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride (PubChem CID 82632082) has the molecular formula C9H6Cl2O3 and a molecular weight of 233.05 g/mol. Its IUPAC name is 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride.

Molecular Properties

Compound Name6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
PubChem CID82632082
Molecular FormulaC9H6Cl2O3
Molecular Weight233.05 g/mol
Exact Mass231.97
IUPAC Name6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
SMILESO=C(Cl)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C9H6Cl2O3/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2H2
InChIKeyFZZLWZWGTZAIJQ-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
CID 62587037
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dichlorophenyl)methanone
CID 7148513
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
CID 83949874
N'-(4-bromobenzoyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 1283505
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911293

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride?
The IUPAC name of 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride (CID 82632082) is 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride.
What is the SMILES notation for 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride?
The canonical SMILES for 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride is O=C(Cl)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride?
The InChIKey is FZZLWZWGTZAIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O3/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2H2.
What are the key properties of 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride?
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride has a molecular weight of 233.05 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride is sourced from PubChem (CID 82632082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).