1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C13H6F3N3O — CID 711253

IUPAC1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc12
InChIInChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,18H
InChIKeyMXTYCXMNTMSRLW-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.67
Rot. Bonds

About 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 711253) has the molecular formula C13H6F3N3O and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID711253
Molecular FormulaC13H6F3N3O
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc12
InChIInChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,18H
InChIKeyMXTYCXMNTMSRLW-UHFFFAOYSA-N
XLogP2.67
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1,5-Dihydro-3-methyl-1-oxopyrido(1,2-a)benzimidazole-4-carbonitrile
CID 613997
2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 373492
3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 752162
1-Hydroxy-3-(methoxymethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 644517
1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855050
2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133311
3-Methyl-1-oxo-2-pentyl-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133307
3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 703093
2-cyano-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-N-phenylacetamide
CID 5401069
2-ethyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 702048
2-(2-Cyanoethyl)-1-hydroxy-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157191

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 711253) is 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc12.
What is the InChIKey of 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MXTYCXMNTMSRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,18H.
What are the key properties of 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 277.21 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 711253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).