CID 165047026

C10H17BN2O3 — CID 165047026

IUPAC—
SMILES[B][C@@H]1O[C@@]2(COC)CN(C(=C)N)C1C2OC
InChIInChI=1S/C10H17BN2O3/c1-6(12)13-4-10(5-14-2)8(15-3)7(13)9(11)16-10/h7-9H,1,4-5,12H2,2-3H3/t7?,8?,9-,10-/m1/s1
InChIKeyFKRKZLBLRGRUIB-YDYPAMBWSA-N
MW224.07 g/mol
LogP-0.97
Rot. Bonds4

About CID 165047026

CID 165047026 (PubChem CID 165047026) has the molecular formula C10H17BN2O3 and a molecular weight of 224.07 g/mol.

Molecular Properties

Compound NameCID 165047026
PubChem CID165047026
Molecular FormulaC10H17BN2O3
Molecular Weight224.07 g/mol
Exact Mass224.13
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(COC)CN(C(=C)N)C1C2OC
InChIInChI=1S/C10H17BN2O3/c1-6(12)13-4-10(5-14-2)8(15-3)7(13)9(11)16-10/h7-9H,1,4-5,12H2,2-3H3/t7?,8?,9-,10-/m1/s1
InChIKeyFKRKZLBLRGRUIB-YDYPAMBWSA-N
XLogP-0.97
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 165047026?
The IUPAC name of CID 165047026 (CID 165047026) is not available.
What is the SMILES notation for CID 165047026?
The canonical SMILES for CID 165047026 is [B][C@@H]1O[C@@]2(COC)CN(C(=C)N)C1C2OC.
What is the InChIKey of CID 165047026?
The InChIKey is FKRKZLBLRGRUIB-YDYPAMBWSA-N. The full InChI is InChI=1S/C10H17BN2O3/c1-6(12)13-4-10(5-14-2)8(15-3)7(13)9(11)16-10/h7-9H,1,4-5,12H2,2-3H3/t7?,8?,9-,10-/m1/s1.
What are the key properties of CID 165047026?
CID 165047026 has a molecular weight of 224.07 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165047026 is sourced from PubChem (CID 165047026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).