CID 169173785

C5H9BO2 — CID 169173785

IUPAC—
SMILES[B]C1OC(O)CC1C
InChIInChI=1S/C5H9BO2/c1-3-2-4(7)8-5(3)6/h3-5,7H,2H2,1H3
InChIKeyZHSDNEYHIPNVJH-UHFFFAOYSA-N
MW111.94 g/mol
LogP-0.14
Rot. Bonds

About CID 169173785

CID 169173785 (PubChem CID 169173785) has the molecular formula C5H9BO2 and a molecular weight of 111.94 g/mol.

Molecular Properties

Compound NameCID 169173785
PubChem CID169173785
Molecular FormulaC5H9BO2
Molecular Weight111.94 g/mol
Exact Mass112.07
IUPAC Name—
SMILES[B]C1OC(O)CC1C
InChIInChI=1S/C5H9BO2/c1-3-2-4(7)8-5(3)6/h3-5,7H,2H2,1H3
InChIKeyZHSDNEYHIPNVJH-UHFFFAOYSA-N
XLogP-0.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 169173785?
The IUPAC name of CID 169173785 (CID 169173785) is not available.
What is the SMILES notation for CID 169173785?
The canonical SMILES for CID 169173785 is [B]C1OC(O)CC1C.
What is the InChIKey of CID 169173785?
The InChIKey is ZHSDNEYHIPNVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO2/c1-3-2-4(7)8-5(3)6/h3-5,7H,2H2,1H3.
What are the key properties of CID 169173785?
CID 169173785 has a molecular weight of 111.94 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169173785 is sourced from PubChem (CID 169173785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).