2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C12H15ClO3 — CID 117358661

IUPAC2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCc1c(CCO)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClO3/c1-8-9(3-4-14)10(13)7-11-12(8)16-6-2-5-15-11/h7,14H,2-6H2,1H3
InChIKeyATTNFORNTKJBTL-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.34
Rot. Bonds2

About 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 117358661) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID117358661
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCc1c(CCO)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClO3/c1-8-9(3-4-14)10(13)7-11-12(8)16-6-2-5-15-11/h7,14H,2-6H2,1H3
InChIKeyATTNFORNTKJBTL-UHFFFAOYSA-N
XLogP2.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117400428
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 117358661) is 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is Cc1c(CCO)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is ATTNFORNTKJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8-9(3-4-14)10(13)7-11-12(8)16-6-2-5-15-11/h7,14H,2-6H2,1H3.
What are the key properties of 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 242.70 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 117358661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).