6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde

C13H11F2NO2 — CID 155737969

IUPAC6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C13H11F2NO2/c1-7(2)16-5-8(6-17)13(18)9-3-10(14)11(15)4-12(9)16/h3-7H,1-2H3
InChIKeyAACKDWUNWMUUBB-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.67
Rot. Bonds2

About 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde

6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde (PubChem CID 155737969) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde
PubChem CID155737969
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C13H11F2NO2/c1-7(2)16-5-8(6-17)13(18)9-3-10(14)11(15)4-12(9)16/h3-7H,1-2H3
InChIKeyAACKDWUNWMUUBB-UHFFFAOYSA-N
XLogP2.67
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-4-quinolone
CID 6748
2-Fluoro-6-(pyrrolidin-1-yl)benzaldehyde
CID 3822448
1-Methyl-2-nonyl-4(1H)-quinolone
CID 13967189
3-pentanoyl-1H-quinolin-4-one
CID 44560518
1-Allyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester
CID 947929
Benzaldehyde, (dimethylamino)-
CID 34289
3-Benzoyl-1-pentyl-1,4-dihydroquinolin-4-one
CID 44436068
1-Benzylquinolin-4(1H)-one
CID 13249183
Schinifoline
CID 133504
1,2-Dimethylquinolin-4(1H)-one
CID 316973
1-methyl-2-undecyl-4(1H)-quinolone
CID 5319811
Leptomerine
CID 10856530

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde?
The IUPAC name of 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde (CID 155737969) is 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde.
What is the SMILES notation for 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde?
The canonical SMILES for 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde is CC(C)n1cc(C=O)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde?
The InChIKey is AACKDWUNWMUUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-7(2)16-5-8(6-17)13(18)9-3-10(14)11(15)4-12(9)16/h3-7H,1-2H3.
What are the key properties of 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde?
6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde has a molecular weight of 251.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-oxo-1-propan-2-ylquinoline-3-carbaldehyde is sourced from PubChem (CID 155737969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).