7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one

C13H13BrClNO — CID 175956211

IUPAC7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one
SMILESCC(C)n1c(CCl)cc(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrClNO/c1-8(2)16-10(7-15)6-13(17)11-4-3-9(14)5-12(11)16/h3-6,8H,7H2,1-2H3
InChIKeyJNJGOUKDWBMAPC-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.08
Rot. Bonds2

About 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one

7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one (PubChem CID 175956211) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one
PubChem CID175956211
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one
SMILESCC(C)n1c(CCl)cc(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrClNO/c1-8(2)16-10(7-15)6-13(17)11-4-3-9(14)5-12(11)16/h3-6,8H,7H2,1-2H3
InChIKeyJNJGOUKDWBMAPC-UHFFFAOYSA-N
XLogP4.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one?
The IUPAC name of 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one (CID 175956211) is 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one is CC(C)n1c(CCl)cc(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one?
The InChIKey is JNJGOUKDWBMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-8(2)16-10(7-15)6-13(17)11-4-3-9(14)5-12(11)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one?
7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one has a molecular weight of 314.61 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 175956211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).