2-bromo-9a,10-dihydro-4aH-anthracen-9-one

C14H11BrO — CID 59348649

IUPAC2-bromo-9a,10-dihydro-4aH-anthracen-9-one
SMILESO=C1c2ccccc2CC2C=CC(Br)=CC12
InChIInChI=1S/C14H11BrO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14(16)13(10)8-11/h1-6,8,10,13H,7H2
InChIKeyHEAITYMELGWRSS-UHFFFAOYSA-N
MW275.14 g/mol
LogP3.51
Rot. Bonds

About 2-bromo-9a,10-dihydro-4aH-anthracen-9-one

2-bromo-9a,10-dihydro-4aH-anthracen-9-one (PubChem CID 59348649) has the molecular formula C14H11BrO and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-bromo-9a,10-dihydro-4aH-anthracen-9-one.

Molecular Properties

Compound Name2-bromo-9a,10-dihydro-4aH-anthracen-9-one
PubChem CID59348649
Molecular FormulaC14H11BrO
Molecular Weight275.14 g/mol
Exact Mass274.00
IUPAC Name2-bromo-9a,10-dihydro-4aH-anthracen-9-one
SMILESO=C1c2ccccc2CC2C=CC(Br)=CC12
InChIInChI=1S/C14H11BrO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14(16)13(10)8-11/h1-6,8,10,13H,7H2
InChIKeyHEAITYMELGWRSS-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9a,10-dihydro-4aH-anthracen-9-one?
The IUPAC name of 2-bromo-9a,10-dihydro-4aH-anthracen-9-one (CID 59348649) is 2-bromo-9a,10-dihydro-4aH-anthracen-9-one.
What is the SMILES notation for 2-bromo-9a,10-dihydro-4aH-anthracen-9-one?
The canonical SMILES for 2-bromo-9a,10-dihydro-4aH-anthracen-9-one is O=C1c2ccccc2CC2C=CC(Br)=CC12.
What is the InChIKey of 2-bromo-9a,10-dihydro-4aH-anthracen-9-one?
The InChIKey is HEAITYMELGWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14(16)13(10)8-11/h1-6,8,10,13H,7H2.
What are the key properties of 2-bromo-9a,10-dihydro-4aH-anthracen-9-one?
2-bromo-9a,10-dihydro-4aH-anthracen-9-one has a molecular weight of 275.14 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9a,10-dihydro-4aH-anthracen-9-one is sourced from PubChem (CID 59348649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).