3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one

C12H12BrNO2 — CID 150552206

IUPAC3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C(CCBr)C1Cc2ccccc2NC1=O
InChIInChI=1S/C12H12BrNO2/c13-6-5-11(15)9-7-8-3-1-2-4-10(8)14-12(9)16/h1-4,9H,5-7H2,(H,14,16)
InChIKeyIICOHMNVLKUOBE-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.15
Rot. Bonds3

About 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one

3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 150552206) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID150552206
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C(CCBr)C1Cc2ccccc2NC1=O
InChIInChI=1S/C12H12BrNO2/c13-6-5-11(15)9-7-8-3-1-2-4-10(8)14-12(9)16/h1-4,9H,5-7H2,(H,14,16)
InChIKeyIICOHMNVLKUOBE-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-3,4-dihydro-1H-quinolin-2-one
CID 154640290
(3R)-3-bromo-3,4-dihydro-1H-quinolin-2-one
CID 86317576
3-(2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 145472008
3-amino-3,4-dihydro-1H-quinolin-2-one;hydroiodide
CID 17234022
(3S)-3-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 70087119
N-(2-hydroxyethyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 78839484
3,4-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 12622089
N-[(2-fluorophenyl)methyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16621979
3-butyl-3,4-dihydro-1H-quinolin-2-one
CID 12715425
N-(3-hydroxypropyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 78854593
N-[(2S)-3-methylbutan-2-yl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 30211328
cyclohexyl 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
CID 31038327

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one (CID 150552206) is 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one is O=C(CCBr)C1Cc2ccccc2NC1=O.
What is the InChIKey of 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IICOHMNVLKUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-6-5-11(15)9-7-8-3-1-2-4-10(8)14-12(9)16/h1-4,9H,5-7H2,(H,14,16).
What are the key properties of 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one?
3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 282.14 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 150552206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).