1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one

C12H13BrN2O2 — CID 6510082

IUPAC1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC/C(=N/O)c2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10-
InChIKeyNXXUQBZRZORLTJ-UVTDQMKNSA-N
MW297.15 g/mol
LogP2.77
Rot. Bonds1

About 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one

1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one (PubChem CID 6510082) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one
PubChem CID6510082
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CC/C(=N/O)c2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10-
InChIKeyNXXUQBZRZORLTJ-UVTDQMKNSA-N
XLogP2.77
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one (CID 6510082) is 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one is CCC(=O)N1CC/C(=N/O)c2cc(Br)ccc21.
What is the InChIKey of 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one?
The InChIKey is NXXUQBZRZORLTJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10-.
What are the key properties of 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one?
1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one has a molecular weight of 297.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one is sourced from PubChem (CID 6510082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).