6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate

C22H13BrNO2- — CID 1223590

IUPAC6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc3c4c(cccc24)CC3)nc2ccc(Br)cc12
InChIInChI=1S/C22H14BrNO2/c23-14-7-9-19-17(10-14)18(22(25)26)11-20(24-19)15-8-6-13-5-4-12-2-1-3-16(15)21(12)13/h1-3,6-11H,4-5H2,(H,25,26)/p-1
InChIKeyVLQRDALRCFTKKT-UHFFFAOYSA-M
MW403.26 g/mol
LogP4.28
Rot. Bonds2

About 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate

6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate (PubChem CID 1223590) has the molecular formula C22H13BrNO2- and a molecular weight of 403.26 g/mol. Its IUPAC name is 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate
PubChem CID1223590
Molecular FormulaC22H13BrNO2-
Molecular Weight403.26 g/mol
Exact Mass402.01
IUPAC Name6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc3c4c(cccc24)CC3)nc2ccc(Br)cc12
InChIInChI=1S/C22H14BrNO2/c23-14-7-9-19-17(10-14)18(22(25)26)11-20(24-19)15-8-6-13-5-4-12-2-1-3-16(15)21(12)13/h1-3,6-11H,4-5H2,(H,25,26)/p-1
InChIKeyVLQRDALRCFTKKT-UHFFFAOYSA-M
XLogP4.28
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxamide
CID 91689291
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
6-bromo-2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 4747845
6-bromo-2-naphthalen-1-ylquinoline-4-carboxamide
CID 91689273
potassium 6-bromo-2-(5-bromothiophen-2-yl)quinoline-4-carboxylate
CID 23711748
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
CID 6959218
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
CID 4543838
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
2-(4-bromophenyl)-6-fluoroquinoline-4-carboxylate
CID 4512118

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate?
The IUPAC name of 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate (CID 1223590) is 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate.
What is the SMILES notation for 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate?
The canonical SMILES for 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate is O=C([O-])c1cc(-c2ccc3c4c(cccc24)CC3)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate?
The InChIKey is VLQRDALRCFTKKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14BrNO2/c23-14-7-9-19-17(10-14)18(22(25)26)11-20(24-19)15-8-6-13-5-4-12-2-1-3-16(15)21(12)13/h1-3,6-11H,4-5H2,(H,25,26)/p-1.
What are the key properties of 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate?
6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1,2-dihydroacenaphthylen-5-yl)quinoline-4-carboxylate is sourced from PubChem (CID 1223590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).