1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol

C16H17N7O7 — CID 87588820

IUPAC1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol
SMILESCc1nnc(C)c2c(C)n(N)c(C)c12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4.C6H3N3O7/c1-5-9-7(3)14(11)8(4)10(9)6(2)13-12-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H2,1-4H3;1-2,10H
InChIKeyQJVMPCHRZIZFBI-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.50
Rot. Bonds3

About 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol

1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol (PubChem CID 87588820) has the molecular formula C16H17N7O7 and a molecular weight of 419.35 g/mol. Its IUPAC name is 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol
PubChem CID87588820
Molecular FormulaC16H17N7O7
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol
SMILESCc1nnc(C)c2c(C)n(N)c(C)c12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4.C6H3N3O7/c1-5-9-7(3)14(11)8(4)10(9)6(2)13-12-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H2,1-4H3;1-2,10H
InChIKeyQJVMPCHRZIZFBI-UHFFFAOYSA-N
XLogP2.50
TPSA206.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol?
The IUPAC name of 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol (CID 87588820) is 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol.
What is the SMILES notation for 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol?
The canonical SMILES for 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol is Cc1nnc(C)c2c(C)n(N)c(C)c12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol?
The InChIKey is QJVMPCHRZIZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4.C6H3N3O7/c1-5-9-7(3)14(11)8(4)10(9)6(2)13-12-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H2,1-4H3;1-2,10H.
What are the key properties of 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol?
1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol has a molecular weight of 419.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 87588820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).