3-bromo-4aH-quinolin-2-one

C9H6BrNO — CID 71302922

IUPAC3-bromo-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Br
InChIInChI=1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H
InChIKeyWJGNPCZLSXWZTP-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.99
Rot. Bonds

About 3-bromo-4aH-quinolin-2-one

3-bromo-4aH-quinolin-2-one (PubChem CID 71302922) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 3-bromo-4aH-quinolin-2-one.

Molecular Properties

Compound Name3-bromo-4aH-quinolin-2-one
PubChem CID71302922
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name3-bromo-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Br
InChIInChI=1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H
InChIKeyWJGNPCZLSXWZTP-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4aH-quinolin-2-one?
The IUPAC name of 3-bromo-4aH-quinolin-2-one (CID 71302922) is 3-bromo-4aH-quinolin-2-one.
What is the SMILES notation for 3-bromo-4aH-quinolin-2-one?
The canonical SMILES for 3-bromo-4aH-quinolin-2-one is O=C1N=C2C=CC=CC2C=C1Br.
What is the InChIKey of 3-bromo-4aH-quinolin-2-one?
The InChIKey is WJGNPCZLSXWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H.
What are the key properties of 3-bromo-4aH-quinolin-2-one?
3-bromo-4aH-quinolin-2-one has a molecular weight of 224.06 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4aH-quinolin-2-one is sourced from PubChem (CID 71302922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).