2-bromo-1-quinolin-4-ylethanone;hydrobromide

C11H9Br2NO — CID 86652931

IUPAC2-bromo-1-quinolin-4-ylethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccnc2ccccc12
InChIInChI=1S/C11H8BrNO.BrH/c12-7-11(14)9-5-6-13-10-4-2-1-3-8(9)10;/h1-6H,7H2;1H
InChIKeyNULYQHPDNHSBLY-UHFFFAOYSA-N
MW331.01 g/mol
LogP3.39
Rot. Bonds2

About 2-bromo-1-quinolin-4-ylethanone;hydrobromide

2-bromo-1-quinolin-4-ylethanone;hydrobromide (PubChem CID 86652931) has the molecular formula C11H9Br2NO and a molecular weight of 331.01 g/mol. Its IUPAC name is 2-bromo-1-quinolin-4-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-quinolin-4-ylethanone;hydrobromide
PubChem CID86652931
Molecular FormulaC11H9Br2NO
Molecular Weight331.01 g/mol
Exact Mass328.91
IUPAC Name2-bromo-1-quinolin-4-ylethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccnc2ccccc12
InChIInChI=1S/C11H8BrNO.BrH/c12-7-11(14)9-5-6-13-10-4-2-1-3-8(9)10;/h1-6H,7H2;1H
InChIKeyNULYQHPDNHSBLY-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.01
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-quinolin-4-ylbut-3-yn-1-one
CID 105076388
1-quinolin-4-yldecan-1-one
CID 105086389
2-(3,4-dichlorophenyl)-1-quinolin-4-ylethanone
CID 105089800
2,2-dimethyl-1-quinolin-4-ylpropan-1-one
CID 12913278
quinoline-4-carbonyl cyanide
CID 119091066
2-(3-fluorophenyl)-1-quinolin-4-ylethanone
CID 105080568
N-(1-bromopropan-2-yl)-N-methylquinoline-4-carboxamide
CID 104555996
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
2-hydroxy-1-quinolin-4-ylpropan-1-one
CID 175106314
(3-bromo-2-fluorophenyl)-quinolin-4-ylmethanone
CID 106647422
N-(2-oxoethyl)quinoline-4-carboxamide
CID 138723013
2-bromo-1-thieno[3,2-b]pyridin-7-ylethanone
CID 162684232

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-quinolin-4-ylethanone;hydrobromide?
The IUPAC name of 2-bromo-1-quinolin-4-ylethanone;hydrobromide (CID 86652931) is 2-bromo-1-quinolin-4-ylethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-quinolin-4-ylethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-quinolin-4-ylethanone;hydrobromide is Br.O=C(CBr)c1ccnc2ccccc12.
What is the InChIKey of 2-bromo-1-quinolin-4-ylethanone;hydrobromide?
The InChIKey is NULYQHPDNHSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO.BrH/c12-7-11(14)9-5-6-13-10-4-2-1-3-8(9)10;/h1-6H,7H2;1H.
What are the key properties of 2-bromo-1-quinolin-4-ylethanone;hydrobromide?
2-bromo-1-quinolin-4-ylethanone;hydrobromide has a molecular weight of 331.01 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-quinolin-4-ylethanone;hydrobromide is sourced from PubChem (CID 86652931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).