1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone

C13H15ClO2 — CID 84700903

IUPAC1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
SMILESCC(=O)c1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C13H15ClO2/c1-8(15)11-7-9-5-3-2-4-6-10(9)12(14)13(11)16/h7,16H,2-6H2,1H3
InChIKeyBAMNWIGQQVYCFB-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.52
Rot. Bonds1

About 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone

1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone (PubChem CID 84700903) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
PubChem CID84700903
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
SMILESCC(=O)c1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C13H15ClO2/c1-8(15)11-7-9-5-3-2-4-6-10(9)12(14)13(11)16/h7,16H,2-6H2,1H3
InChIKeyBAMNWIGQQVYCFB-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
CID 117478182
1-(7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83885873
1-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclohexane-1-carboxylic acid
CID 117493667
methyl 2-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117429650
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
3-(2-aminopropan-2-yl)-1-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352189
2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117449103
1-(6-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 58928828
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
CID 171787690
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 83988269

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone?
The IUPAC name of 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone (CID 84700903) is 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone?
The canonical SMILES for 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone is CC(=O)c1cc2c(c(Cl)c1O)CCCCC2.
What is the InChIKey of 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone?
The InChIKey is BAMNWIGQQVYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-8(15)11-7-9-5-3-2-4-6-10(9)12(14)13(11)16/h7,16H,2-6H2,1H3.
What are the key properties of 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone?
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone has a molecular weight of 238.71 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone is sourced from PubChem (CID 84700903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).