1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate

C18H22N6O4 — CID 57356489

IUPAC1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate
SMILESCC(=O)[O-].Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)ccc2c1[NH+](C)N(C)C2
InChIInChI=1S/C16H18N6O2.C2H4O2/c1-10-8-12(22(23)24)5-7-14(10)18-19-15-13(17)6-4-11-9-20(2)21(3)16(11)15;1-2(3)4/h4-8H,9,17H2,1-3H3;1H3,(H,3,4)/b19-18+;
InChIKeyZKIMAZPSYRDLJN-LTRPLHCISA-N
MW386.41 g/mol
LogP1.16
Rot. Bonds3

About 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate

1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate (PubChem CID 57356489) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate.

Molecular Properties

Compound Name1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate
PubChem CID57356489
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate
SMILESCC(=O)[O-].Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)ccc2c1[NH+](C)N(C)C2
InChIInChI=1S/C16H18N6O2.C2H4O2/c1-10-8-12(22(23)24)5-7-14(10)18-19-15-13(17)6-4-11-9-20(2)21(3)16(11)15;1-2(3)4/h4-8H,9,17H2,1-3H3;1H3,(H,3,4)/b19-18+;
InChIKeyZKIMAZPSYRDLJN-LTRPLHCISA-N
XLogP1.16
TPSA141.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate?
The IUPAC name of 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate (CID 57356489) is 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate.
What is the SMILES notation for 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate?
The canonical SMILES for 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate is CC(=O)[O-].Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)ccc2c1[NH+](C)N(C)C2.
What is the InChIKey of 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate?
The InChIKey is ZKIMAZPSYRDLJN-LTRPLHCISA-N. The full InChI is InChI=1S/C16H18N6O2.C2H4O2/c1-10-8-12(22(23)24)5-7-14(10)18-19-15-13(17)6-4-11-9-20(2)21(3)16(11)15;1-2(3)4/h4-8H,9,17H2,1-3H3;1H3,(H,3,4)/b19-18+;.
What are the key properties of 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate?
1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate has a molecular weight of 386.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]-1,3-dihydroindazol-1-ium-6-amine acetate is sourced from PubChem (CID 57356489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).