CID 174706603

C3H5BN3O2 — CID 174706603

IUPAC—
SMILESO[B]O.c1ncncn1
InChIInChI=1S/C3H3N3.BH2O2/c1-4-2-6-3-5-1;2-1-3/h1-3H;2-3H
InChIKeyIQVIDCSRDDYWDM-UHFFFAOYSA-N
MW125.90 g/mol
LogP-1.62
Rot. Bonds

About CID 174706603

CID 174706603 (PubChem CID 174706603) has the molecular formula C3H5BN3O2 and a molecular weight of 125.90 g/mol.

Molecular Properties

Compound NameCID 174706603
PubChem CID174706603
Molecular FormulaC3H5BN3O2
Molecular Weight125.90 g/mol
Exact Mass126.05
IUPAC Name—
SMILESO[B]O.c1ncncn1
InChIInChI=1S/C3H3N3.BH2O2/c1-4-2-6-3-5-1;2-1-3/h1-3H;2-3H
InChIKeyIQVIDCSRDDYWDM-UHFFFAOYSA-N
XLogP-1.62
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.90
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 174706603?
The IUPAC name of CID 174706603 (CID 174706603) is not available.
What is the SMILES notation for CID 174706603?
The canonical SMILES for CID 174706603 is O[B]O.c1ncncn1.
What is the InChIKey of CID 174706603?
The InChIKey is IQVIDCSRDDYWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.BH2O2/c1-4-2-6-3-5-1;2-1-3/h1-3H;2-3H.
What are the key properties of CID 174706603?
CID 174706603 has a molecular weight of 125.90 g/mol, XLogP of -1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174706603 is sourced from PubChem (CID 174706603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).