CID 90952469

C5H10B2N4O2 — CID 90952469

IUPAC—
SMILES[H]/N=C(\N)C([B])OCOC([B])/C(N)=N/[H]
InChIInChI=1S/C5H10B2N4O2/c6-2(4(8)9)12-1-13-3(7)5(10)11/h2-3H,1H2,(H3,8,9)(H3,10,11)
InChIKeyCCDARJGSUJFDBC-UHFFFAOYSA-N
MW179.79 g/mol
LogP-2.16
Rot. Bonds6

About CID 90952469

CID 90952469 (PubChem CID 90952469) has the molecular formula C5H10B2N4O2 and a molecular weight of 179.79 g/mol.

Molecular Properties

Compound NameCID 90952469
PubChem CID90952469
Molecular FormulaC5H10B2N4O2
Molecular Weight179.79 g/mol
Exact Mass180.10
IUPAC Name—
SMILES[H]/N=C(\N)C([B])OCOC([B])/C(N)=N/[H]
InChIInChI=1S/C5H10B2N4O2/c6-2(4(8)9)12-1-13-3(7)5(10)11/h2-3H,1H2,(H3,8,9)(H3,10,11)
InChIKeyCCDARJGSUJFDBC-UHFFFAOYSA-N
XLogP-2.16
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.79
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 90952469 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 90952469?
The IUPAC name of CID 90952469 (CID 90952469) is not available.
What is the SMILES notation for CID 90952469?
The canonical SMILES for CID 90952469 is [H]/N=C(\N)C([B])OCOC([B])/C(N)=N/[H].
What is the InChIKey of CID 90952469?
The InChIKey is CCDARJGSUJFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10B2N4O2/c6-2(4(8)9)12-1-13-3(7)5(10)11/h2-3H,1H2,(H3,8,9)(H3,10,11).
What are the key properties of CID 90952469?
CID 90952469 has a molecular weight of 179.79 g/mol, XLogP of -2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90952469 is sourced from PubChem (CID 90952469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).