acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)

C32H37ClN12O6 — CID 158029936

About acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)

acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine) (PubChem CID 158029936) has the molecular formula C32H37ClN12O6 and a molecular weight of 721.18 g/mol. Its IUPAC name is acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine).

Molecular Properties

• Compound Name: acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)
• PubChem CID: 158029936
• Molecular Formula: C32H37ClN12O6
• Molecular Weight: 721.18 g/mol
• Exact Mass: 720.26
• IUPAC Name: acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)
• SMILES: CC(=O)Cl.CC(=O)n1ncc2cc([N+](=O)[O-])ccc21.N[C@H]1CCc2[nH]ncc2C1.N[C@H]1CCc2[nH]ncc2C1.O=[N+]([O-])c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C9H7N3O3.C7H5N3O2.2C7H11N3.C2H3ClO/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11;11-10(12)6-1-2-7-5(3-6)4-8-9-7;2*8-6-1-2-7-5(3-6)4-9-10-7;1-2(3)4/h2-5H,1H3;1-4H,(H,8,9);2*4,6H,1-3,8H2,(H,9,10);1H3/t;;2*6-;/m..00./s1
• InChIKey: FHBFDMJUSOANBS-UQQUXOTFSA-N
• XLogP: 4.30
• TPSA: 276.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.18
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)?

The IUPAC name of acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine) (CID 158029936) is acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine).

What is the SMILES notation for acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)?

The canonical SMILES for acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine) is CC(=O)Cl.CC(=O)n1ncc2cc([N+](=O)[O-])ccc21.N[C@H]1CCc2[nH]ncc2C1.N[C@H]1CCc2[nH]ncc2C1.O=[N+]([O-])c1ccc2[nH]ncc2c1.

What is the InChIKey of acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)?

The InChIKey is FHBFDMJUSOANBS-UQQUXOTFSA-N. The full InChI is InChI=1S/C9H7N3O3.C7H5N3O2.2C7H11N3.C2H3ClO/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11;11-10(12)6-1-2-7-5(3-6)4-8-9-7;2*8-6-1-2-7-5(3-6)4-9-10-7;1-2(3)4/h2-5H,1H3;1-4H,(H,8,9);2*4,6H,1-3,8H2,(H,9,10);1H3/t;;2*6-;/m..00./s1.

What are the key properties of acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine)?

acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine) has a molecular weight of 721.18 g/mol, XLogP of 4.30, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;5-nitro-1H-indazole;1-(5-nitroindazol-1-yl)ethanone;bis((5S)-4,5,6,7-tetrahydro-1H-indazol-5-amine) is sourced from PubChem (CID 158029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).