2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol

C15H11BrN6O3 — CID 137241853

IUPAC2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
SMILESNC1=N[C@@H](c2cc(Br)cc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H11BrN6O3/c16-7-5-8(12(23)11(6-7)22(24)25)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,23H,(H3,17,18,19,20)/t13-/m1/s1
InChIKeyAXIRIOXTFLOTGD-CYBMUJFWSA-N
MW403.20 g/mol
LogP2.70
Rot. Bonds2

About 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol

2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol (PubChem CID 137241853) has the molecular formula C15H11BrN6O3 and a molecular weight of 403.20 g/mol. Its IUPAC name is 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
PubChem CID137241853
Molecular FormulaC15H11BrN6O3
Molecular Weight403.20 g/mol
Exact Mass402.01
IUPAC Name2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
SMILESNC1=N[C@@H](c2cc(Br)cc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H11BrN6O3/c16-7-5-8(12(23)11(6-7)22(24)25)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,23H,(H3,17,18,19,20)/t13-/m1/s1
InChIKeyAXIRIOXTFLOTGD-CYBMUJFWSA-N
XLogP2.70
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
CID 135637404
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-6-bromo-4-nitrophenol
CID 137241851
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
CID 135753724
(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 1251170
(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136806321
(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136906269
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890551
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol
CID 135885787
4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 171129777

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol (CID 137241853) is 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol is NC1=N[C@@H](c2cc(Br)cc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1.
What is the InChIKey of 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol?
The InChIKey is AXIRIOXTFLOTGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H11BrN6O3/c16-7-5-8(12(23)11(6-7)22(24)25)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,23H,(H3,17,18,19,20)/t13-/m1/s1.
What are the key properties of 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol?
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol has a molecular weight of 403.20 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 137241853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).