CID 12533778

C6H12BNO3 — CID 12533778

IUPAC—
SMILESCN1CCOCC1.[B]C(=O)O
InChIInChI=1S/C5H11NO.CHBO2/c1-6-2-4-7-5-3-6;2-1(3)4/h2-5H2,1H3;(H,3,4)
InChIKeyOOBFLRIYACZNID-UHFFFAOYSA-N
MW156.98 g/mol
LogP-0.22
Rot. Bonds

About CID 12533778

CID 12533778 (PubChem CID 12533778) has the molecular formula C6H12BNO3 and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 12533778
PubChem CID12533778
Molecular FormulaC6H12BNO3
Molecular Weight156.98 g/mol
Exact Mass157.09
IUPAC Name—
SMILESCN1CCOCC1.[B]C(=O)O
InChIInChI=1S/C5H11NO.CHBO2/c1-6-2-4-7-5-3-6;2-1(3)4/h2-5H2,1H3;(H,3,4)
InChIKeyOOBFLRIYACZNID-UHFFFAOYSA-N
XLogP-0.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 5-0.22
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 12533778?
The IUPAC name of CID 12533778 (CID 12533778) is not available.
What is the SMILES notation for CID 12533778?
The canonical SMILES for CID 12533778 is CN1CCOCC1.[B]C(=O)O.
What is the InChIKey of CID 12533778?
The InChIKey is OOBFLRIYACZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.CHBO2/c1-6-2-4-7-5-3-6;2-1(3)4/h2-5H2,1H3;(H,3,4).
What are the key properties of CID 12533778?
CID 12533778 has a molecular weight of 156.98 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12533778 is sourced from PubChem (CID 12533778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).