CID 171555194

C10H16BNO — CID 171555194

IUPAC—
SMILES[B]C(O)(CC)C1C=C(C)C(C)=CN1
InChIInChI=1S/C10H16BNO/c1-4-10(11,13)9-5-7(2)8(3)6-12-9/h5-6,9,12-13H,4H2,1-3H3
InChIKeyAQYYXBUDVHPQBP-UHFFFAOYSA-N
MW177.06 g/mol
LogP1.08
Rot. Bonds2

About CID 171555194

CID 171555194 (PubChem CID 171555194) has the molecular formula C10H16BNO and a molecular weight of 177.06 g/mol.

Molecular Properties

Compound NameCID 171555194
PubChem CID171555194
Molecular FormulaC10H16BNO
Molecular Weight177.06 g/mol
Exact Mass177.13
IUPAC Name—
SMILES[B]C(O)(CC)C1C=C(C)C(C)=CN1
InChIInChI=1S/C10H16BNO/c1-4-10(11,13)9-5-7(2)8(3)6-12-9/h5-6,9,12-13H,4H2,1-3H3
InChIKeyAQYYXBUDVHPQBP-UHFFFAOYSA-N
XLogP1.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.06
LogP ≤ 51.08
H-Bond Donors ≤ 52
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 171555194?
The IUPAC name of CID 171555194 (CID 171555194) is not available.
What is the SMILES notation for CID 171555194?
The canonical SMILES for CID 171555194 is [B]C(O)(CC)C1C=C(C)C(C)=CN1.
What is the InChIKey of CID 171555194?
The InChIKey is AQYYXBUDVHPQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO/c1-4-10(11,13)9-5-7(2)8(3)6-12-9/h5-6,9,12-13H,4H2,1-3H3.
What are the key properties of CID 171555194?
CID 171555194 has a molecular weight of 177.06 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171555194 is sourced from PubChem (CID 171555194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).