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

C15H11N7O3 — CID 6412333

IUPAC6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1cccc2c1[nH]c1nc(N/N=C\c3ccc([N+](=O)[O-])o3)nnc12
InChIInChI=1S/C15H11N7O3/c1-8-3-2-4-10-12(8)17-14-13(10)19-21-15(18-14)20-16-7-9-5-6-11(25-9)22(23)24/h2-7H,1H3,(H2,17,18,20,21)/b16-7-
InChIKeyQENMDTXFUITIIE-APSNUPSMSA-N
MW337.30 g/mol
LogP2.76
Rot. Bonds4

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

6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6412333) has the molecular formula C15H11N7O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6412333
Molecular FormulaC15H11N7O3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1cccc2c1[nH]c1nc(N/N=C\c3ccc([N+](=O)[O-])o3)nnc12
InChIInChI=1S/C15H11N7O3/c1-8-3-2-4-10-12(8)17-14-13(10)19-21-15(18-14)20-16-7-9-5-6-11(25-9)22(23)24/h2-7H,1H3,(H2,17,18,20,21)/b16-7-
InChIKeyQENMDTXFUITIIE-APSNUPSMSA-N
XLogP2.76
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6412333) is 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc([N+](=O)[O-])o3)nnc12.
What is the InChIKey of 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is QENMDTXFUITIIE-APSNUPSMSA-N. The full InChI is InChI=1S/C15H11N7O3/c1-8-3-2-4-10-12(8)17-14-13(10)19-21-15(18-14)20-16-7-9-5-6-11(25-9)22(23)24/h2-7H,1H3,(H2,17,18,20,21)/b16-7-.
What are the key properties of 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 337.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).