benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone

C22H13BrN4O — CID 1221571

IUPACbenzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)n1nnc2ccccc21
InChIInChI=1S/C22H13BrN4O/c23-15-11-9-14(10-12-15)20-13-17(16-5-1-2-6-18(16)24-20)22(28)27-21-8-4-3-7-19(21)25-26-27/h1-13H
InChIKeyQSTGLHXJIJMRQF-UHFFFAOYSA-N
MW429.28 g/mol
LogP5.10
Rot. Bonds2

About benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone

benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone (PubChem CID 1221571) has the molecular formula C22H13BrN4O and a molecular weight of 429.28 g/mol. Its IUPAC name is benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
PubChem CID1221571
Molecular FormulaC22H13BrN4O
Molecular Weight429.28 g/mol
Exact Mass428.03
IUPAC Namebenzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)n1nnc2ccccc21
InChIInChI=1S/C22H13BrN4O/c23-15-11-9-14(10-12-15)20-13-17(16-5-1-2-6-18(16)24-20)22(28)27-21-8-4-3-7-19(21)25-26-27/h1-13H
InChIKeyQSTGLHXJIJMRQF-UHFFFAOYSA-N
XLogP5.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
[2-(4-bromophenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3338926
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467
2-(4-bromophenyl)-N-(3,5-dimethylphenyl)quinoline-4-carboxamide
CID 2163425
[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate
CID 4636234
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
2-(4-bromophenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 5116892

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone (CID 1221571) is benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone is O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone?
The InChIKey is QSTGLHXJIJMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN4O/c23-15-11-9-14(10-12-15)20-13-17(16-5-1-2-6-18(16)24-20)22(28)27-21-8-4-3-7-19(21)25-26-27/h1-13H.
What are the key properties of benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone?
benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone has a molecular weight of 429.28 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 1221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).