CID 175806495

C7H5N3NaO — CID 175806495

IUPAC—
SMILES[N-]=[N+]=Nc1ccc(C=O)cc1.[Na]
InChIInChI=1S/C7H5N3O.Na/c8-10-9-7-3-1-6(5-11)2-4-7;/h1-5H;
InChIKeyZUHNJXCDOBNYMK-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.06
Rot. Bonds2

About CID 175806495

CID 175806495 (PubChem CID 175806495) has the molecular formula C7H5N3NaO and a molecular weight of 170.13 g/mol.

Molecular Properties

Compound NameCID 175806495
PubChem CID175806495
Molecular FormulaC7H5N3NaO
Molecular Weight170.13 g/mol
Exact Mass170.03
IUPAC Name—
SMILES[N-]=[N+]=Nc1ccc(C=O)cc1.[Na]
InChIInChI=1S/C7H5N3O.Na/c8-10-9-7-3-1-6(5-11)2-4-7;/h1-5H;
InChIKeyZUHNJXCDOBNYMK-UHFFFAOYSA-N
XLogP2.06
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175806495?
The IUPAC name of CID 175806495 (CID 175806495) is not available.
What is the SMILES notation for CID 175806495?
The canonical SMILES for CID 175806495 is [N-]=[N+]=Nc1ccc(C=O)cc1.[Na].
What is the InChIKey of CID 175806495?
The InChIKey is ZUHNJXCDOBNYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O.Na/c8-10-9-7-3-1-6(5-11)2-4-7;/h1-5H;.
What are the key properties of CID 175806495?
CID 175806495 has a molecular weight of 170.13 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175806495 is sourced from PubChem (CID 175806495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).