N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C17H11N7O4 — CID 6813765

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESO=[N+]([O-])c1cc2c(cc1C=NNc1nnc3c(n1)[nH]c1ccccc13)OCO2
InChIInChI=1S/C17H11N7O4/c25-24(26)12-6-14-13(27-8-28-14)5-9(12)7-18-22-17-20-16-15(21-23-17)10-3-1-2-4-11(10)19-16/h1-7H,8H2,(H2,19,20,22,23)
InChIKeyRIXLIGCUBCRBMW-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.59
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6813765) has the molecular formula C17H11N7O4 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6813765
Molecular FormulaC17H11N7O4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESO=[N+]([O-])c1cc2c(cc1C=NNc1nnc3c(n1)[nH]c1ccccc13)OCO2
InChIInChI=1S/C17H11N7O4/c25-24(26)12-6-14-13(27-8-28-14)5-9(12)7-18-22-17-20-16-15(21-23-17)10-3-1-2-4-11(10)19-16/h1-7H,8H2,(H2,19,20,22,23)
InChIKeyRIXLIGCUBCRBMW-UHFFFAOYSA-N
XLogP2.59
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718
2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135736282
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7299064
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135816533
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
2-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135514381

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6813765) is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is O=[N+]([O-])c1cc2c(cc1C=NNc1nnc3c(n1)[nH]c1ccccc13)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is RIXLIGCUBCRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7O4/c25-24(26)12-6-14-13(27-8-28-14)5-9(12)7-18-22-17-20-16-15(21-23-17)10-3-1-2-4-11(10)19-16/h1-7H,8H2,(H2,19,20,22,23).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 377.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6813765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).