CID 158325466

C9H16BNO3 — CID 158325466

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COC)CN(C)C1[C@H]2OC
InChIInChI=1S/C9H16BNO3/c1-11-4-9(5-12-2)7(13-3)6(11)8(10)14-9/h6-8H,4-5H2,1-3H3/t6?,7-,8-,9-/m1/s1
InChIKeySIFHPNZJXIHHFD-FUZJYRNYSA-N
MW197.04 g/mol
LogP-0.77
Rot. Bonds3

About CID 158325466

CID 158325466 (PubChem CID 158325466) has the molecular formula C9H16BNO3 and a molecular weight of 197.04 g/mol.

Molecular Properties

Compound NameCID 158325466
PubChem CID158325466
Molecular FormulaC9H16BNO3
Molecular Weight197.04 g/mol
Exact Mass197.12
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COC)CN(C)C1[C@H]2OC
InChIInChI=1S/C9H16BNO3/c1-11-4-9(5-12-2)7(13-3)6(11)8(10)14-9/h6-8H,4-5H2,1-3H3/t6?,7-,8-,9-/m1/s1
InChIKeySIFHPNZJXIHHFD-FUZJYRNYSA-N
XLogP-0.77
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 158325466?
The IUPAC name of CID 158325466 (CID 158325466) is not available.
What is the SMILES notation for CID 158325466?
The canonical SMILES for CID 158325466 is [B][C@@H]1O[C@@]2(COC)CN(C)C1[C@H]2OC.
What is the InChIKey of CID 158325466?
The InChIKey is SIFHPNZJXIHHFD-FUZJYRNYSA-N. The full InChI is InChI=1S/C9H16BNO3/c1-11-4-9(5-12-2)7(13-3)6(11)8(10)14-9/h6-8H,4-5H2,1-3H3/t6?,7-,8-,9-/m1/s1.
What are the key properties of CID 158325466?
CID 158325466 has a molecular weight of 197.04 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158325466 is sourced from PubChem (CID 158325466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).