CID 158206097

C15H10N6NaO — CID 158206097

IUPAC—
SMILES[N-]=[N+]=Nc1ccc(C=CC(=O)c2ccc(N=[N+]=[N-])cc2)cc1.[Na]
InChIInChI=1S/C15H10N6O.Na/c16-20-18-13-6-1-11(2-7-13)3-10-15(22)12-4-8-14(9-5-12)19-21-17;/h1-10H;
InChIKeyGBMYZPXORPQZGA-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.09
Rot. Bonds5

About CID 158206097

CID 158206097 (PubChem CID 158206097) has the molecular formula C15H10N6NaO and a molecular weight of 313.28 g/mol.

Molecular Properties

Compound NameCID 158206097
PubChem CID158206097
Molecular FormulaC15H10N6NaO
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name—
SMILES[N-]=[N+]=Nc1ccc(C=CC(=O)c2ccc(N=[N+]=[N-])cc2)cc1.[Na]
InChIInChI=1S/C15H10N6O.Na/c16-20-18-13-6-1-11(2-7-13)3-10-15(22)12-4-8-14(9-5-12)19-21-17;/h1-10H;
InChIKeyGBMYZPXORPQZGA-UHFFFAOYSA-N
XLogP5.09
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158206097?
The IUPAC name of CID 158206097 (CID 158206097) is not available.
What is the SMILES notation for CID 158206097?
The canonical SMILES for CID 158206097 is [N-]=[N+]=Nc1ccc(C=CC(=O)c2ccc(N=[N+]=[N-])cc2)cc1.[Na].
What is the InChIKey of CID 158206097?
The InChIKey is GBMYZPXORPQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O.Na/c16-20-18-13-6-1-11(2-7-13)3-10-15(22)12-4-8-14(9-5-12)19-21-17;/h1-10H;.
What are the key properties of CID 158206097?
CID 158206097 has a molecular weight of 313.28 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158206097 is sourced from PubChem (CID 158206097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).