3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol

C12H15ClO3 — CID 117358688

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol
SMILESOCCCc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C12H15ClO3/c13-10-5-4-9(3-1-6-14)11-12(10)16-8-2-7-15-11/h4-5,14H,1-3,6-8H2
InChIKeyLLZRPLPNIGJISJ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.43
Rot. Bonds3

About 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol (PubChem CID 117358688) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol
PubChem CID117358688
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol
SMILESOCCCc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C12H15ClO3/c13-10-5-4-9(3-1-6-14)11-12(10)16-8-2-7-15-11/h4-5,14H,1-3,6-8H2
InChIKeyLLZRPLPNIGJISJ-UHFFFAOYSA-N
XLogP2.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine
CID 117331335
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117302751
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
3-[2-chloro-4-(fluoromethyl)phenyl]propan-1-ol
CID 117291231
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
4-(2,5-dichlorophenyl)butan-1-ol
CID 65316386
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol (CID 117358688) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol is OCCCc1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol?
The InChIKey is LLZRPLPNIGJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c13-10-5-4-9(3-1-6-14)11-12(10)16-8-2-7-15-11/h4-5,14H,1-3,6-8H2.
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol has a molecular weight of 242.70 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol is sourced from PubChem (CID 117358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).