CID 174343673

C7H11BN4O2 — CID 174343673

IUPAC—
SMILESO.O.[B]c1ccccc1.c1nn[nH]n1
InChIInChI=1S/C6H5B.CH2N4.2H2O/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h1-5H;1H,(H,2,3,4,5);2*1H2
InChIKeyILSXGCUUBKXKOH-UHFFFAOYSA-N
MW194.00 g/mol
LogP-1.97
Rot. Bonds

About CID 174343673

CID 174343673 (PubChem CID 174343673) has the molecular formula C7H11BN4O2 and a molecular weight of 194.00 g/mol.

Molecular Properties

Compound NameCID 174343673
PubChem CID174343673
Molecular FormulaC7H11BN4O2
Molecular Weight194.00 g/mol
Exact Mass194.10
IUPAC Name—
SMILESO.O.[B]c1ccccc1.c1nn[nH]n1
InChIInChI=1S/C6H5B.CH2N4.2H2O/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h1-5H;1H,(H,2,3,4,5);2*1H2
InChIKeyILSXGCUUBKXKOH-UHFFFAOYSA-N
XLogP-1.97
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174343673?
The IUPAC name of CID 174343673 (CID 174343673) is not available.
What is the SMILES notation for CID 174343673?
The canonical SMILES for CID 174343673 is O.O.[B]c1ccccc1.c1nn[nH]n1.
What is the InChIKey of CID 174343673?
The InChIKey is ILSXGCUUBKXKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5B.CH2N4.2H2O/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h1-5H;1H,(H,2,3,4,5);2*1H2.
What are the key properties of CID 174343673?
CID 174343673 has a molecular weight of 194.00 g/mol, XLogP of -1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174343673 is sourced from PubChem (CID 174343673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).