3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol

C14H11ClO2 — CID 78358085

IUPAC3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
SMILESOC1Cc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H11ClO2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2
InChIKeyBOBLKKDSKFFQDH-UHFFFAOYSA-N
MW246.69 g/mol
LogP3.72
Rot. Bonds

About 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol

3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol (PubChem CID 78358085) has the molecular formula C14H11ClO2 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol.

Molecular Properties

Compound Name3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
PubChem CID78358085
Molecular FormulaC14H11ClO2
Molecular Weight246.69 g/mol
Exact Mass246.04
IUPAC Name3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
SMILESOC1Cc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H11ClO2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2
InChIKeyBOBLKKDSKFFQDH-UHFFFAOYSA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616
(2R,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 131700489
2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 134869505
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
1-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-4-methylpiperazine
CID 3069421
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol?
The IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol (CID 78358085) is 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol.
What is the SMILES notation for 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol?
The canonical SMILES for 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol is OC1Cc2cc(Cl)ccc2Oc2ccccc21.
What is the InChIKey of 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol?
The InChIKey is BOBLKKDSKFFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2.
What are the key properties of 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol?
3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol has a molecular weight of 246.69 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol is sourced from PubChem (CID 78358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).