CID 10513890

C12H17BNO3 — CID 10513890

IUPAC—
SMILESCOCCOC[C@@H]1O[B]N[C@@H]1c1ccccc1
InChIInChI=1S/C12H17BNO3/c1-15-7-8-16-9-11-12(14-13-17-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyNXQXQZGNZKATEP-NWDGAFQWSA-N
MW234.08 g/mol
LogP0.91
Rot. Bonds6

About CID 10513890

CID 10513890 (PubChem CID 10513890) has the molecular formula C12H17BNO3 and a molecular weight of 234.08 g/mol.

Molecular Properties

Compound NameCID 10513890
PubChem CID10513890
Molecular FormulaC12H17BNO3
Molecular Weight234.08 g/mol
Exact Mass234.13
IUPAC Name—
SMILESCOCCOC[C@@H]1O[B]N[C@@H]1c1ccccc1
InChIInChI=1S/C12H17BNO3/c1-15-7-8-16-9-11-12(14-13-17-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyNXQXQZGNZKATEP-NWDGAFQWSA-N
XLogP0.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10513890?
The IUPAC name of CID 10513890 (CID 10513890) is not available.
What is the SMILES notation for CID 10513890?
The canonical SMILES for CID 10513890 is COCCOC[C@@H]1O[B]N[C@@H]1c1ccccc1.
What is the InChIKey of CID 10513890?
The InChIKey is NXQXQZGNZKATEP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17BNO3/c1-15-7-8-16-9-11-12(14-13-17-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of CID 10513890?
CID 10513890 has a molecular weight of 234.08 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10513890 is sourced from PubChem (CID 10513890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).