CID 174000759

C3H8BNO2 — CID 174000759

IUPAC—
SMILES[B]CC(N)C(O)O
InChIInChI=1S/C3H8BNO2/c4-1-2(5)3(6)7/h2-3,6-7H,1,5H2
InChIKeyUPLVZNBNKJKGRR-UHFFFAOYSA-N
MW100.91 g/mol
LogP-1.79
Rot. Bonds2

About CID 174000759

CID 174000759 (PubChem CID 174000759) has the molecular formula C3H8BNO2 and a molecular weight of 100.91 g/mol.

Molecular Properties

Compound NameCID 174000759
PubChem CID174000759
Molecular FormulaC3H8BNO2
Molecular Weight100.91 g/mol
Exact Mass101.06
IUPAC Name—
SMILES[B]CC(N)C(O)O
InChIInChI=1S/C3H8BNO2/c4-1-2(5)3(6)7/h2-3,6-7H,1,5H2
InChIKeyUPLVZNBNKJKGRR-UHFFFAOYSA-N
XLogP-1.79
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.91
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174000759?
The IUPAC name of CID 174000759 (CID 174000759) is not available.
What is the SMILES notation for CID 174000759?
The canonical SMILES for CID 174000759 is [B]CC(N)C(O)O.
What is the InChIKey of CID 174000759?
The InChIKey is UPLVZNBNKJKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BNO2/c4-1-2(5)3(6)7/h2-3,6-7H,1,5H2.
What are the key properties of CID 174000759?
CID 174000759 has a molecular weight of 100.91 g/mol, XLogP of -1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174000759 is sourced from PubChem (CID 174000759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).