1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one

C11H14O — CID 121218577

IUPAC1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one
SMILESO=C1CC=CC2=C(CCCC2)C1
InChIInChI=1S/C11H14O/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h3,6H,1-2,4-5,7-8H2
InChIKeyQJIMKFJYYAXQGA-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.78
Rot. Bonds

About 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one

1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one (PubChem CID 121218577) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one
PubChem CID121218577
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one
SMILESO=C1CC=CC2=C(CCCC2)C1
InChIInChI=1S/C11H14O/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h3,6H,1-2,4-5,7-8H2
InChIKeyQJIMKFJYYAXQGA-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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ethane;bis(4,5,6,7-tetrahydro-1H-indene);bis(1,2,3,4-tetrahydronaphthalene)
CID 161433387
bicyclo[5.1.0]octa-1(7),2-diene
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(2Z)-2-cyclohex-2-en-1-ylidenecyclohexan-1-one
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cyclopentanone;cyclopent-3-en-1-one
CID 67539002
1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one
CID 171482237
7-methyl-2,3,4,9-tetrahydro-1H-benzo[7]annulene
CID 13057529
2,5,6,7,8,9-hexahydrofluoren-1-one
CID 141319272
1,2,3,4,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-5-one
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cyclooctadeca-3,5-diene-1,8-dione
CID 91170043
N-(16-bicyclo[12.4.0]octadeca-1(14),17-dienylidene)hydroxylamine
CID 173329633

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one?
The IUPAC name of 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one (CID 121218577) is 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one?
The canonical SMILES for 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one is O=C1CC=CC2=C(CCCC2)C1.
What is the InChIKey of 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one?
The InChIKey is QJIMKFJYYAXQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h3,6H,1-2,4-5,7-8H2.
What are the key properties of 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one?
1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one has a molecular weight of 162.23 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7-hexahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 121218577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).