4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile

C19H8F3N3O — CID 102141885

IUPAC4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(F)(F)F)nnc3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C19H8F3N3O/c20-19(21,22)18-14(11-7-5-10(9-23)6-8-11)15-16(24-25-18)12-3-1-2-4-13(12)17(15)26/h1-8H
InChIKeyHCGOKDCOIHLUMZ-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.25
Rot. Bonds1

About 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile

4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile (PubChem CID 102141885) has the molecular formula C19H8F3N3O and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile
PubChem CID102141885
Molecular FormulaC19H8F3N3O
Molecular Weight351.29 g/mol
Exact Mass351.06
IUPAC Name4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(F)(F)F)nnc3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C19H8F3N3O/c20-19(21,22)18-14(11-7-5-10(9-23)6-8-11)15-16(24-25-18)12-3-1-2-4-13(12)17(15)26/h1-8H
InChIKeyHCGOKDCOIHLUMZ-UHFFFAOYSA-N
XLogP4.25
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

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CID 142501709
9,10-dioxoanthracene-2-carbonitrile
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4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
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4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
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CID 1237535
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CID 165178293
4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
CID 91171541
10-(4-bromophenyl)indeno[1,2-b]quinolin-11-one
CID 153437761
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one
CID 102049313

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile?
The IUPAC name of 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile (CID 102141885) is 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile is N#Cc1ccc(-c2c(C(F)(F)F)nnc3c2C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile?
The InChIKey is HCGOKDCOIHLUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F3N3O/c20-19(21,22)18-14(11-7-5-10(9-23)6-8-11)15-16(24-25-18)12-3-1-2-4-13(12)17(15)26/h1-8H.
What are the key properties of 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile?
4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile has a molecular weight of 351.29 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 102141885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).