CID 158750868

C14H17BN4NaO7Se — CID 158750868

IUPAC—
SMILESCc1cc(C)c([N+](=O)[O-])cn1.Cc1cc(CO)ncc1[N+](=O)[O-].O=[Se]=O.[B].[H-].[Na+]
InChIInChI=1S/C7H8N2O3.C7H8N2O2.B.Na.O2Se.H/c1-5-2-6(4-10)8-3-7(5)9(11)12;1-5-3-6(2)8-4-7(5)9(10)11;;;1-3-2;/h2-3,10H,4H2,1H3;3-4H,1-2H3;;;;/q;;;+1;;-1
InChIKeyXRBRWEGPTHRYSN-UHFFFAOYSA-N
MW466.07 g/mol
LogP-1.49
Rot. Bonds3

About CID 158750868

CID 158750868 (PubChem CID 158750868) has the molecular formula C14H17BN4NaO7Se and a molecular weight of 466.07 g/mol.

Molecular Properties

Compound NameCID 158750868
PubChem CID158750868
Molecular FormulaC14H17BN4NaO7Se
Molecular Weight466.07 g/mol
Exact Mass467.03
IUPAC Name—
SMILESCc1cc(C)c([N+](=O)[O-])cn1.Cc1cc(CO)ncc1[N+](=O)[O-].O=[Se]=O.[B].[H-].[Na+]
InChIInChI=1S/C7H8N2O3.C7H8N2O2.B.Na.O2Se.H/c1-5-2-6(4-10)8-3-7(5)9(11)12;1-5-3-6(2)8-4-7(5)9(10)11;;;1-3-2;/h2-3,10H,4H2,1H3;3-4H,1-2H3;;;;/q;;;+1;;-1
InChIKeyXRBRWEGPTHRYSN-UHFFFAOYSA-N
XLogP-1.49
TPSA166.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.07
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 158750868?
The IUPAC name of CID 158750868 (CID 158750868) is not available.
What is the SMILES notation for CID 158750868?
The canonical SMILES for CID 158750868 is Cc1cc(C)c([N+](=O)[O-])cn1.Cc1cc(CO)ncc1[N+](=O)[O-].O=[Se]=O.[B].[H-].[Na+].
What is the InChIKey of CID 158750868?
The InChIKey is XRBRWEGPTHRYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3.C7H8N2O2.B.Na.O2Se.H/c1-5-2-6(4-10)8-3-7(5)9(11)12;1-5-3-6(2)8-4-7(5)9(10)11;;;1-3-2;/h2-3,10H,4H2,1H3;3-4H,1-2H3;;;;/q;;;+1;;-1.
What are the key properties of CID 158750868?
CID 158750868 has a molecular weight of 466.07 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158750868 is sourced from PubChem (CID 158750868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).