1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C12H13BrNO2P — CID 90346511

IUPAC1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2CCC1C(=O)P
InChIInChI=1S/C12H13BrNO2P/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4,17H2,1H3
InChIKeyFZKKCXIZFWWAPA-UHFFFAOYSA-N
MW314.12 g/mol
LogP2.52
Rot. Bonds1

About 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 90346511) has the molecular formula C12H13BrNO2P and a molecular weight of 314.12 g/mol. Its IUPAC name is 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID90346511
Molecular FormulaC12H13BrNO2P
Molecular Weight314.12 g/mol
Exact Mass312.99
IUPAC Name1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2CCC1C(=O)P
InChIInChI=1S/C12H13BrNO2P/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4,17H2,1H3
InChIKeyFZKKCXIZFWWAPA-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 90346511) is 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC(=O)N1c2ccc(Br)cc2CCC1C(=O)P.
What is the InChIKey of 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is FZKKCXIZFWWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrNO2P/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4,17H2,1H3.
What are the key properties of 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 314.12 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-phosphanylcarbonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 90346511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).