3-bromo-2-methoxybenzo[b]phenalen-7-one

C18H11BrO2 — CID 21304054

IUPAC3-bromo-2-methoxybenzo[b]phenalen-7-one
SMILESCOc1cc2c3c(cccc3c1Br)C(=O)c1ccccc1-2
InChIInChI=1S/C18H11BrO2/c1-21-15-9-14-10-5-2-3-6-11(10)18(20)13-8-4-7-12(16(13)14)17(15)19/h2-9H,1H3
InChIKeyBOCBLCFCULEHQJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.82
Rot. Bonds1

About 3-bromo-2-methoxybenzo[b]phenalen-7-one

3-bromo-2-methoxybenzo[b]phenalen-7-one (PubChem CID 21304054) has the molecular formula C18H11BrO2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-bromo-2-methoxybenzo[b]phenalen-7-one.

Molecular Properties

Compound Name3-bromo-2-methoxybenzo[b]phenalen-7-one
PubChem CID21304054
Molecular FormulaC18H11BrO2
Molecular Weight339.19 g/mol
Exact Mass337.99
IUPAC Name3-bromo-2-methoxybenzo[b]phenalen-7-one
SMILESCOc1cc2c3c(cccc3c1Br)C(=O)c1ccccc1-2
InChIInChI=1S/C18H11BrO2/c1-21-15-9-14-10-5-2-3-6-11(10)18(20)13-8-4-7-12(16(13)14)17(15)19/h2-9H,1H3
InChIKeyBOCBLCFCULEHQJ-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxybenzo[b]phenalen-7-one?
The IUPAC name of 3-bromo-2-methoxybenzo[b]phenalen-7-one (CID 21304054) is 3-bromo-2-methoxybenzo[b]phenalen-7-one.
What is the SMILES notation for 3-bromo-2-methoxybenzo[b]phenalen-7-one?
The canonical SMILES for 3-bromo-2-methoxybenzo[b]phenalen-7-one is COc1cc2c3c(cccc3c1Br)C(=O)c1ccccc1-2.
What is the InChIKey of 3-bromo-2-methoxybenzo[b]phenalen-7-one?
The InChIKey is BOCBLCFCULEHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO2/c1-21-15-9-14-10-5-2-3-6-11(10)18(20)13-8-4-7-12(16(13)14)17(15)19/h2-9H,1H3.
What are the key properties of 3-bromo-2-methoxybenzo[b]phenalen-7-one?
3-bromo-2-methoxybenzo[b]phenalen-7-one has a molecular weight of 339.19 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxybenzo[b]phenalen-7-one is sourced from PubChem (CID 21304054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).