5-bromo-1,3,3a,7a-tetrahydroinden-2-one

C9H9BrO — CID 58169778

IUPAC5-bromo-1,3,3a,7a-tetrahydroinden-2-one
SMILESO=C1CC2C=CC(Br)=CC2C1
InChIInChI=1S/C9H9BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,6-7H,4-5H2
InChIKeyRPSXRIYBZJICKJ-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.43
Rot. Bonds

About 5-bromo-1,3,3a,7a-tetrahydroinden-2-one

5-bromo-1,3,3a,7a-tetrahydroinden-2-one (PubChem CID 58169778) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 5-bromo-1,3,3a,7a-tetrahydroinden-2-one.

Molecular Properties

Compound Name5-bromo-1,3,3a,7a-tetrahydroinden-2-one
PubChem CID58169778
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name5-bromo-1,3,3a,7a-tetrahydroinden-2-one
SMILESO=C1CC2C=CC(Br)=CC2C1
InChIInChI=1S/C9H9BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,6-7H,4-5H2
InChIKeyRPSXRIYBZJICKJ-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58169662
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tricyclo[5.2.1.02,6]dec-8-en-4-one
CID 548712
(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
CID 101092885
2-bromo-4a,9a-dihydroanthracene-9,10-dione
CID 58831227
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CID 7057322
6-bromo-1,1,4,4-tetramethyl-2,3,4a,8a-tetrahydronaphthalene
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CID 86257426
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CID 70852566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3,3a,7a-tetrahydroinden-2-one?
The IUPAC name of 5-bromo-1,3,3a,7a-tetrahydroinden-2-one (CID 58169778) is 5-bromo-1,3,3a,7a-tetrahydroinden-2-one.
What is the SMILES notation for 5-bromo-1,3,3a,7a-tetrahydroinden-2-one?
The canonical SMILES for 5-bromo-1,3,3a,7a-tetrahydroinden-2-one is O=C1CC2C=CC(Br)=CC2C1.
What is the InChIKey of 5-bromo-1,3,3a,7a-tetrahydroinden-2-one?
The InChIKey is RPSXRIYBZJICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,6-7H,4-5H2.
What are the key properties of 5-bromo-1,3,3a,7a-tetrahydroinden-2-one?
5-bromo-1,3,3a,7a-tetrahydroinden-2-one has a molecular weight of 213.07 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3,3a,7a-tetrahydroinden-2-one is sourced from PubChem (CID 58169778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).