5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one

C16H13ClO3 — CID 102434881

IUPAC5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2c(cccc2-c2ccccc2Cl)O1
InChIInChI=1S/C16H13ClO3/c1-16(2)19-13-9-5-7-11(14(13)15(18)20-16)10-6-3-4-8-12(10)17/h3-9H,1-2H3
InChIKeyCVNRAYBOSGZMLL-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.29
Rot. Bonds1

About 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one

5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 102434881) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID102434881
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2c(cccc2-c2ccccc2Cl)O1
InChIInChI=1S/C16H13ClO3/c1-16(2)19-13-9-5-7-11(14(13)15(18)20-16)10-6-3-4-8-12(10)17/h3-9H,1-2H3
InChIKeyCVNRAYBOSGZMLL-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 19918951
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 11148672
5-(2,2-dimethylpropoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 71492686
6-chloro-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 71535773
7-methoxy-5-(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 42637614
CID 87547372
CID 87547372
CID 173103986
CID 173103986
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 90249410
5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 143319884
3-(2-chlorophenyl)-2-methylthiophene
CID 18933115
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one (CID 102434881) is 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2c(cccc2-c2ccccc2Cl)O1.
What is the InChIKey of 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is CVNRAYBOSGZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-16(2)19-13-9-5-7-11(14(13)15(18)20-16)10-6-3-4-8-12(10)17/h3-9H,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one?
5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 288.73 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 102434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).