1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde

C13H9F2NO2 — CID 22063523

IUPAC1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
SMILESO=Cc1cn(C2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H9F2NO2/c14-10-3-9-12(4-11(10)15)16(8-1-2-8)5-7(6-17)13(9)18/h3-6,8H,1-2H2
InChIKeyTYVFIXHWGZZHFM-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.43
Rot. Bonds2

About 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde

1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde (PubChem CID 22063523) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
PubChem CID22063523
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
SMILESO=Cc1cn(C2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H9F2NO2/c14-10-3-9-12(4-11(10)15)16(8-1-2-8)5-7(6-17)13(9)18/h3-6,8H,1-2H2
InChIKeyTYVFIXHWGZZHFM-UHFFFAOYSA-N
XLogP2.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde (CID 22063523) is 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde is O=Cc1cn(C2CC2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The InChIKey is TYVFIXHWGZZHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-10-3-9-12(4-11(10)15)16(8-1-2-8)5-7(6-17)13(9)18/h3-6,8H,1-2H2.
What are the key properties of 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde has a molecular weight of 249.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 22063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).