3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride

C18H19ClN4O5 — CID 24979623

IUPAC3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride
SMILESCOc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-]
InChIInChI=1S/C18H18N4O5.ClH/c1-27-14-6-3-12(4-7-14)18(23)17-15-8-5-13(22(25)26)11-16(15)21(24)20(17)10-2-9-19;/h3-8,11H,2,9-10,19H2,1H3;1H
InChIKeyJYKJSARLBLEJAX-UHFFFAOYSA-N
MW406.83 g/mol
LogP-1.94
Rot. Bonds7

About 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride

3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride (PubChem CID 24979623) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride.

Molecular Properties

Compound Name3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride
PubChem CID24979623
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride
SMILESCOc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-]
InChIInChI=1S/C18H18N4O5.ClH/c1-27-14-6-3-12(4-7-14)18(23)17-15-8-5-13(22(25)26)11-16(15)21(24)20(17)10-2-9-19;/h3-8,11H,2,9-10,19H2,1H3;1H
InChIKeyJYKJSARLBLEJAX-UHFFFAOYSA-N
XLogP-1.94
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride?
The IUPAC name of 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride (CID 24979623) is 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride.
What is the SMILES notation for 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride?
The canonical SMILES for 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride is COc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-].
What is the InChIKey of 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride?
The InChIKey is JYKJSARLBLEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5.ClH/c1-27-14-6-3-12(4-7-14)18(23)17-15-8-5-13(22(25)26)11-16(15)21(24)20(17)10-2-9-19;/h3-8,11H,2,9-10,19H2,1H3;1H.
What are the key properties of 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride?
3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride has a molecular weight of 406.83 g/mol, XLogP of -1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium chloride is sourced from PubChem (CID 24979623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).