4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid

C15H13BrN2O2 — CID 117030520

IUPAC4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCNc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrN2O2/c16-11-3-6-13-14(9-11)18(8-7-17-13)12-4-1-10(2-5-12)15(19)20/h1-6,9,17H,7-8H2,(H,19,20)
InChIKeyWAOUDFQJMRIUSQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.71
Rot. Bonds2

About 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid

4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid (PubChem CID 117030520) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid
PubChem CID117030520
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCNc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H13BrN2O2/c16-11-3-6-13-14(9-11)18(8-7-17-13)12-4-1-10(2-5-12)15(19)20/h1-6,9,17H,7-8H2,(H,19,20)
InChIKeyWAOUDFQJMRIUSQ-UHFFFAOYSA-N
XLogP3.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
CID 117030500
8-bromo-6-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazocin-2-one
CID 79291188
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
4-phenyl-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 117007124
6-bromo-4-(4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 79290624
1-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82380827
6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
CID 117015772
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660
7-bromo-4-(3-methylphenyl)-2,3-dihydro-1H-quinoxaline
CID 117006928

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid?
The IUPAC name of 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid (CID 117030520) is 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid.
What is the SMILES notation for 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid?
The canonical SMILES for 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCNc3ccc(Br)cc32)cc1.
What is the InChIKey of 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid?
The InChIKey is WAOUDFQJMRIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-11-3-6-13-14(9-11)18(8-7-17-13)12-4-1-10(2-5-12)15(19)20/h1-6,9,17H,7-8H2,(H,19,20).
What are the key properties of 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid?
4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid has a molecular weight of 333.19 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid is sourced from PubChem (CID 117030520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).