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

C15H12N6O3 — CID 135637404

IUPAC2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
SMILESNC1=NC(c2cccc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12N6O3/c16-14-18-13(8-4-3-7-11(12(8)22)21(23)24)20-10-6-2-1-5-9(10)17-15(20)19-14/h1-7,13,22H,(H3,16,17,18,19)
InChIKeySMARUNXWNACHRK-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.94
Rot. Bonds2

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

2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol (PubChem CID 135637404) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol.

Molecular Properties

Compound Name2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
PubChem CID135637404
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
SMILESNC1=NC(c2cccc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12N6O3/c16-14-18-13(8-4-3-7-11(12(8)22)21(23)24)20-10-6-2-1-5-9(10)17-15(20)19-14/h1-7,13,22H,(H3,16,17,18,19)
InChIKeySMARUNXWNACHRK-UHFFFAOYSA-N
XLogP1.94
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.94
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-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
CID 137241853
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-(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
4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 171129777
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
4-(2-pyrrolidin-1-ylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135812562
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol?
The IUPAC name of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol (CID 135637404) is 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol.
What is the SMILES notation for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol?
The canonical SMILES for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol is NC1=NC(c2cccc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1.
What is the InChIKey of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol?
The InChIKey is SMARUNXWNACHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c16-14-18-13(8-4-3-7-11(12(8)22)21(23)24)20-10-6-2-1-5-9(10)17-15(20)19-14/h1-7,13,22H,(H3,16,17,18,19).
What are the key properties of 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol?
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol has a molecular weight of 324.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol is sourced from PubChem (CID 135637404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).