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

C12H9F2NO2 — CID 172526299

IUPAC1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
SMILESCCn1cc(C=O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H9F2NO2/c1-2-15-5-7(6-16)12(17)8-3-9(13)10(14)4-11(8)15/h3-6H,2H2,1H3
InChIKeyWHWPZLZHQYEYED-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.11
Rot. Bonds2

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

1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde (PubChem CID 172526299) has the molecular formula C12H9F2NO2 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
PubChem CID172526299
Molecular FormulaC12H9F2NO2
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde
SMILESCCn1cc(C=O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H9F2NO2/c1-2-15-5-7(6-16)12(17)8-3-9(13)10(14)4-11(8)15/h3-6H,2H2,1H3
InChIKeyWHWPZLZHQYEYED-UHFFFAOYSA-N
XLogP2.11
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-quinolone
CID 6748
Ethyl 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 854165
2-Fluoro-6-(pyrrolidin-1-yl)benzaldehyde
CID 3822448
6-Fluoroquinolin-4-ol
CID 2774498
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
Ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate
CID 947969
1-(4-acetylphenyl)-4(1H)-pyridinone
CID 3815063
1-Methyl-2-[(Z)-7-tridecenyl]-4(1H)-quinolone
CID 5319779
Terbequinil
CID 65916
Benzaldehyde, (dimethylamino)-
CID 34289

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde (CID 172526299) is 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde is CCn1cc(C=O)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
The InChIKey is WHWPZLZHQYEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-2-15-5-7(6-16)12(17)8-3-9(13)10(14)4-11(8)15/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde?
1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde has a molecular weight of 237.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 172526299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).