CID 175407377

CH4BN2NaO2 — CID 175407377

IUPAC—
SMILES[B]OC(=O)NN.[H-].[Na+]
InChIInChI=1S/CH3BN2O2.Na.H/c2-6-1(5)4-3;;/h3H2,(H,4,5);;/q;+1;-1
InChIKeyQSVVABSBVDWXLK-UHFFFAOYSA-N
MW109.86 g/mol
LogP-4.21
Rot. Bonds

About CID 175407377

CID 175407377 (PubChem CID 175407377) has the molecular formula CH4BN2NaO2 and a molecular weight of 109.86 g/mol.

Molecular Properties

Compound NameCID 175407377
PubChem CID175407377
Molecular FormulaCH4BN2NaO2
Molecular Weight109.86 g/mol
Exact Mass110.03
IUPAC Name—
SMILES[B]OC(=O)NN.[H-].[Na+]
InChIInChI=1S/CH3BN2O2.Na.H/c2-6-1(5)4-3;;/h3H2,(H,4,5);;/q;+1;-1
InChIKeyQSVVABSBVDWXLK-UHFFFAOYSA-N
XLogP-4.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.86
LogP ≤ 5-4.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 175407377?
The IUPAC name of CID 175407377 (CID 175407377) is not available.
What is the SMILES notation for CID 175407377?
The canonical SMILES for CID 175407377 is [B]OC(=O)NN.[H-].[Na+].
What is the InChIKey of CID 175407377?
The InChIKey is QSVVABSBVDWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3BN2O2.Na.H/c2-6-1(5)4-3;;/h3H2,(H,4,5);;/q;+1;-1.
What are the key properties of CID 175407377?
CID 175407377 has a molecular weight of 109.86 g/mol, XLogP of -4.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175407377 is sourced from PubChem (CID 175407377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).