7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one

C13H16BrNO2 — CID 59719020

IUPAC7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one
SMILES[2H]C1([2H])CC(=O)Nc2cc(OCCCCBr)ccc21
InChIInChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)/i4D2
InChIKeyURHLNHVYMNBPEO-APZFVMQVSA-N
MW300.19 g/mol
LogP3.13
Rot. Bonds5

About 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one

7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one (PubChem CID 59719020) has the molecular formula C13H16BrNO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one
PubChem CID59719020
Molecular FormulaC13H16BrNO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one
SMILES[2H]C1([2H])CC(=O)Nc2cc(OCCCCBr)ccc21
InChIInChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)/i4D2
InChIKeyURHLNHVYMNBPEO-APZFVMQVSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one?
The IUPAC name of 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one (CID 59719020) is 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one.
What is the SMILES notation for 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one?
The canonical SMILES for 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one is [2H]C1([2H])CC(=O)Nc2cc(OCCCCBr)ccc21.
What is the InChIKey of 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one?
The InChIKey is URHLNHVYMNBPEO-APZFVMQVSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)/i4D2.
What are the key properties of 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one?
7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one has a molecular weight of 300.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutoxy)-4,4-dideuterio-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 59719020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).