CID 174066566

C10H14B3NO2 — CID 174066566

IUPAC—
SMILES[B]C([B])([B])OC[C@H]1C[C@H](C)CN1C(=O)C=C
InChIInChI=1S/C10H14B3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyZLJRDWYYTCYRLQ-JGVFFNPUSA-N
MW212.66 g/mol
LogP-0.46
Rot. Bonds4

About CID 174066566

CID 174066566 (PubChem CID 174066566) has the molecular formula C10H14B3NO2 and a molecular weight of 212.66 g/mol.

Molecular Properties

Compound NameCID 174066566
PubChem CID174066566
Molecular FormulaC10H14B3NO2
Molecular Weight212.66 g/mol
Exact Mass213.13
IUPAC Name—
SMILES[B]C([B])([B])OC[C@H]1C[C@H](C)CN1C(=O)C=C
InChIInChI=1S/C10H14B3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyZLJRDWYYTCYRLQ-JGVFFNPUSA-N
XLogP-0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174066566?
The IUPAC name of CID 174066566 (CID 174066566) is not available.
What is the SMILES notation for CID 174066566?
The canonical SMILES for CID 174066566 is [B]C([B])([B])OC[C@H]1C[C@H](C)CN1C(=O)C=C.
What is the InChIKey of CID 174066566?
The InChIKey is ZLJRDWYYTCYRLQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14B3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1.
What are the key properties of CID 174066566?
CID 174066566 has a molecular weight of 212.66 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066566 is sourced from PubChem (CID 174066566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).