2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid

C18H9BrO3 — CID 154092987

IUPAC2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid
SMILESO=C(O)c1c(Br)cc2cccc3c2c1-c1ccccc1C3=O
InChIInChI=1S/C18H9BrO3/c19-13-8-9-4-3-7-12-14(9)15(16(13)18(21)22)10-5-1-2-6-11(10)17(12)20/h1-8H,(H,21,22)
InChIKeyFVERVRAKMLAWOU-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.51
Rot. Bonds1

About 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid

2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid (PubChem CID 154092987) has the molecular formula C18H9BrO3 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid
PubChem CID154092987
Molecular FormulaC18H9BrO3
Molecular Weight353.17 g/mol
Exact Mass351.97
IUPAC Name2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid
SMILESO=C(O)c1c(Br)cc2cccc3c2c1-c1ccccc1C3=O
InChIInChI=1S/C18H9BrO3/c19-13-8-9-4-3-7-12-14(9)15(16(13)18(21)22)10-5-1-2-6-11(10)17(12)20/h1-8H,(H,21,22)
InChIKeyFVERVRAKMLAWOU-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one
CID 154132506
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
1,2-dichlorobenzo[b]phenalen-7-one
CID 20841807
1-phenylbenzo[b]phenalen-7-one
CID 12547034
2-bromo-9-oxofluorene-4-carboxylic acid
CID 68690695
2-hydroxybenzo[b]phenalen-7-one
CID 11242034
1-(7-oxobenzo[a]phenalen-1-yl)selanylbenzo[b]phenalen-7-one
CID 154105159
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
1,2-dibromophenaleno[2,3-b]pyridin-7-one
CID 151541746
benzo[k]fluoranthene-7,12-dicarboxylic acid
CID 170873622
15-bromopentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 87763316
1-phenoxybenzo[b]phenalen-7-one
CID 154332188

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid?
The IUPAC name of 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid (CID 154092987) is 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid.
What is the SMILES notation for 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid?
The canonical SMILES for 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid is O=C(O)c1c(Br)cc2cccc3c2c1-c1ccccc1C3=O.
What is the InChIKey of 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid?
The InChIKey is FVERVRAKMLAWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrO3/c19-13-8-9-4-3-7-12-14(9)15(16(13)18(21)22)10-5-1-2-6-11(10)17(12)20/h1-8H,(H,21,22).
What are the key properties of 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid?
2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid has a molecular weight of 353.17 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid is sourced from PubChem (CID 154092987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).