6-bromo-2-oxo-4aH-quinoline-3-carbonitrile

C10H5BrN2O — CID 72728683

IUPAC6-bromo-2-oxo-4aH-quinoline-3-carbonitrile
SMILESN#CC1=CC2C=C(Br)C=CC2=NC1=O
InChIInChI=1S/C10H5BrN2O/c11-8-1-2-9-6(4-8)3-7(5-12)10(14)13-9/h1-4,6H
InChIKeyMQEBOBZPQBCSRN-UHFFFAOYSA-N
MW249.07 g/mol
LogP1.88
Rot. Bonds

About 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile

6-bromo-2-oxo-4aH-quinoline-3-carbonitrile (PubChem CID 72728683) has the molecular formula C10H5BrN2O and a molecular weight of 249.07 g/mol. Its IUPAC name is 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-oxo-4aH-quinoline-3-carbonitrile
PubChem CID72728683
Molecular FormulaC10H5BrN2O
Molecular Weight249.07 g/mol
Exact Mass247.96
IUPAC Name6-bromo-2-oxo-4aH-quinoline-3-carbonitrile
SMILESN#CC1=CC2C=C(Br)C=CC2=NC1=O
InChIInChI=1S/C10H5BrN2O/c11-8-1-2-9-6(4-8)3-7(5-12)10(14)13-9/h1-4,6H
InChIKeyMQEBOBZPQBCSRN-UHFFFAOYSA-N
XLogP1.88
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile?
The IUPAC name of 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile (CID 72728683) is 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile.
What is the SMILES notation for 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile?
The canonical SMILES for 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile is N#CC1=CC2C=C(Br)C=CC2=NC1=O.
What is the InChIKey of 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile?
The InChIKey is MQEBOBZPQBCSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O/c11-8-1-2-9-6(4-8)3-7(5-12)10(14)13-9/h1-4,6H.
What are the key properties of 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile?
6-bromo-2-oxo-4aH-quinoline-3-carbonitrile has a molecular weight of 249.07 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-4aH-quinoline-3-carbonitrile is sourced from PubChem (CID 72728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).