7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde

C14H13F2NO2 — CID 169152746

IUPAC7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde
SMILESCC1CCC2C(C=O)C(=O)c3cc(F)c(F)cc3N12
InChIInChI=1S/C14H13F2NO2/c1-7-2-3-12-9(6-18)14(19)8-4-10(15)11(16)5-13(8)17(7)12/h4-7,9,12H,2-3H2,1H3
InChIKeyZIIAPXIRTBIJBZ-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.33
Rot. Bonds1

About 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde

7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde (PubChem CID 169152746) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde.

Molecular Properties

Compound Name7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde
PubChem CID169152746
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde
SMILESCC1CCC2C(C=O)C(=O)c3cc(F)c(F)cc3N12
InChIInChI=1S/C14H13F2NO2/c1-7-2-3-12-9(6-18)14(19)8-4-10(15)11(16)5-13(8)17(7)12/h4-7,9,12H,2-3H2,1H3
InChIKeyZIIAPXIRTBIJBZ-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde with MolForge

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Related Compounds

1,3-diethyl-3-fluoro-2,4(1H,3H)-quinolinedione
CID 4382320
6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 71503827
7-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 102581431
8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 102581433
3-fluoro-6a,11-dihydro-6H-isoindolo[2,1-a]quinolin-5-one
CID 166448434
2,3,3A,4-tetrahydropyrrolo[1,2-a]quinolin-5(1H)-one
CID 56612599
1-Ethyl-6,7-difluoro-1,2,3,4-tetrahydro-4-oxo-quinoline
CID 10856761
1-Butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde
CID 12854442
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydro-3-quinolinecarbaldehyde
CID 22063523
1-Allyl-6,7-difluoro-1,2,3,4-tetrahydro-4-oxoquinoline
CID 22918243
1-Methyl-6,7-difluro-1,2,3,4-tetrahydro-4-oxoquinoline
CID 22918293
1-Ethyl-5,6-difluoro-2,3-dihydroquinolin-4-one
CID 54094679

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde?
The IUPAC name of 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde (CID 169152746) is 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde.
What is the SMILES notation for 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde?
The canonical SMILES for 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde is CC1CCC2C(C=O)C(=O)c3cc(F)c(F)cc3N12.
What is the InChIKey of 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde?
The InChIKey is ZIIAPXIRTBIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-7-2-3-12-9(6-18)14(19)8-4-10(15)11(16)5-13(8)17(7)12/h4-7,9,12H,2-3H2,1H3.
What are the key properties of 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde?
7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde has a molecular weight of 265.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde is sourced from PubChem (CID 169152746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).