4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C17H14N6O2 — CID 171129777

IUPAC4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(C=Cc2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1
InChIInChI=1S/C17H14N6O2/c18-16-20-15(10-9-11-5-1-3-7-13(11)23(24)25)22-14-8-4-2-6-12(14)19-17(22)21-16/h1-10,15H,(H3,18,19,20,21)
InChIKeyXVQKEEYXNARBLX-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.90
Rot. Bonds3

About 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 171129777) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID171129777
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(C=Cc2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1
InChIInChI=1S/C17H14N6O2/c18-16-20-15(10-9-11-5-1-3-7-13(11)23(24)25)22-14-8-4-2-6-12(14)19-17(22)21-16/h1-10,15H,(H3,18,19,20,21)
InChIKeyXVQKEEYXNARBLX-UHFFFAOYSA-N
XLogP2.90
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-phenylethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135587492
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
CID 135637404
6-[(E)-2-(2-nitrophenyl)ethenyl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135676290
(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 1251170
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
CID 137241853
(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136806321
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
CID 135753724
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-6-bromo-4-nitrophenol
CID 137241851
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
ethyl (3R,4R)-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895902

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 171129777) is 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=NC(C=Cc2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1.
What is the InChIKey of 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is XVQKEEYXNARBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c18-16-20-15(10-9-11-5-1-3-7-13(11)23(24)25)22-14-8-4-2-6-12(14)19-17(22)21-16/h1-10,15H,(H3,18,19,20,21).
What are the key properties of 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 334.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 171129777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).