CID 175731220

C3H2KN6O6 — CID 175731220

IUPAC—
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1.[K]
InChIInChI=1S/C3H2N6O6.K/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15;/h2H,(H,4,5,6);
InChIKeyBXYTUXDARYPQAC-UHFFFAOYSA-N
MW257.18 g/mol
LogP-1.12
Rot. Bonds4

About CID 175731220

CID 175731220 (PubChem CID 175731220) has the molecular formula C3H2KN6O6 and a molecular weight of 257.18 g/mol.

Molecular Properties

Compound NameCID 175731220
PubChem CID175731220
Molecular FormulaC3H2KN6O6
Molecular Weight257.18 g/mol
Exact Mass256.97
IUPAC Name—
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1.[K]
InChIInChI=1S/C3H2N6O6.K/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15;/h2H,(H,4,5,6);
InChIKeyBXYTUXDARYPQAC-UHFFFAOYSA-N
XLogP-1.12
TPSA170.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 CID 175731220?
The IUPAC name of CID 175731220 (CID 175731220) is not available.
What is the SMILES notation for CID 175731220?
The canonical SMILES for CID 175731220 is O=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1.[K].
What is the InChIKey of CID 175731220?
The InChIKey is BXYTUXDARYPQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N6O6.K/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15;/h2H,(H,4,5,6);.
What are the key properties of CID 175731220?
CID 175731220 has a molecular weight of 257.18 g/mol, XLogP of -1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175731220 is sourced from PubChem (CID 175731220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).