7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine

C13H8N6O2 — CID 59251003

IUPAC7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine
SMILES[C-]#[N+]c1cn2cnnc(N)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N6O2/c1-15-10-6-18-7-16-17-13(14)12(18)11(10)8-2-4-9(5-3-8)19(20)21/h2-7H,(H2,14,17)
InChIKeyKXWPMWCDUJMRQC-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.44
Rot. Bonds2

About 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine

7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine (PubChem CID 59251003) has the molecular formula C13H8N6O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine.

Molecular Properties

Compound Name7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine
PubChem CID59251003
Molecular FormulaC13H8N6O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine
SMILES[C-]#[N+]c1cn2cnnc(N)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N6O2/c1-15-10-6-18-7-16-17-13(14)12(18)11(10)8-2-4-9(5-3-8)19(20)21/h2-7H,(H2,14,17)
InChIKeyKXWPMWCDUJMRQC-UHFFFAOYSA-N
XLogP2.44
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 68717514
CID 89217409
CID 89217409
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 771840
7-ethyl-8-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
CID 17172564
4-[4-(4-nitrophenyl)imidazol-1-yl]aniline
CID 58324091
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
4,5-dimethyl-3-(4-nitrophenyl)thiophen-2-amine
CID 82366104

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine?
The IUPAC name of 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine (CID 59251003) is 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine.
What is the SMILES notation for 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine?
The canonical SMILES for 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine is [C-]#[N+]c1cn2cnnc(N)c2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine?
The InChIKey is KXWPMWCDUJMRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O2/c1-15-10-6-18-7-16-17-13(14)12(18)11(10)8-2-4-9(5-3-8)19(20)21/h2-7H,(H2,14,17).
What are the key properties of 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine?
7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine has a molecular weight of 280.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine is sourced from PubChem (CID 59251003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).