CID 174796132

C₆H₅N₃O₆S — CID 174796132

About CID 174796132

CID 174796132 (PubChem CID 174796132) has the molecular formula C₆H₅N₃O₆S and a molecular weight of 247.19 g/mol.

Molecular Properties

• Compound Name: CID 174796132
• PubChem CID: 174796132
• Molecular Formula: C₆H₅N₃O₆S
• Molecular Weight: 247.19 g/mol
• Exact Mass: 246.99
• IUPAC Name: —
• SMILES: N=S(=O)=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C6H4N2O4.HNO2S/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h1-4H;1H
• InChIKey: IFYVFKSBQYHKIF-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 144.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.19
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 CID 174796132?

The IUPAC name of CID 174796132 (CID 174796132) is not available.

What is the SMILES notation for CID 174796132?

The canonical SMILES for CID 174796132 is N=S(=O)=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.

What is the InChIKey of CID 174796132?

The InChIKey is IFYVFKSBQYHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.HNO2S/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h1-4H;1H.

What are the key properties of CID 174796132?

CID 174796132 has a molecular weight of 247.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174796132 is sourced from PubChem (CID 174796132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174796132 — identifiers, structure, computed properties (public domain)

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