2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde

C14H13F3N2O2 — CID 163218978

IUPAC2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde
SMILESCC(C)n1nc(CC=O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,6-8H,5H2,1-2H3
InChIKeyNEVYJAPCGPELES-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde

2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde (PubChem CID 163218978) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde
PubChem CID163218978
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde
SMILESCC(C)n1nc(CC=O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,6-8H,5H2,1-2H3
InChIKeyNEVYJAPCGPELES-UHFFFAOYSA-N
XLogP2.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde
CID 12854442
1-[(2,4-Difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one
CID 44609627
1-Pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
CID 46935468
3-Bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one
CID 67052744
3-Amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one
CID 67757541
2-(5-Pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)-3-(trifluoromethyl)benzaldehyde
CID 87257327
1-[(2,4-Difluorophenyl)methyl]-3-methylcinnolin-4-one
CID 143796366
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 161321462
N-(2-fluoro-6-oxo-1H-pyridin-4-yl)-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163204508
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
2-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde?
The IUPAC name of 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde (CID 163218978) is 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde is CC(C)n1nc(CC=O)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde?
The InChIKey is NEVYJAPCGPELES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde?
2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde has a molecular weight of 298.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde is sourced from PubChem (CID 163218978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).