CID 19994147

C16H17BO2P — CID 19994147

IUPAC—
SMILESCC1OP(C)OC1(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C16H17O2P.B/c1-13-16(18-19(2)17-13,14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-13H,1-2H3;
InChIKeyWQWAACCSLMZSDR-UHFFFAOYSA-N
MW283.10 g/mol
LogP3.93
Rot. Bonds2

About CID 19994147

CID 19994147 (PubChem CID 19994147) has the molecular formula C16H17BO2P and a molecular weight of 283.10 g/mol.

Molecular Properties

Compound NameCID 19994147
PubChem CID19994147
Molecular FormulaC16H17BO2P
Molecular Weight283.10 g/mol
Exact Mass283.11
IUPAC Name—
SMILESCC1OP(C)OC1(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C16H17O2P.B/c1-13-16(18-19(2)17-13,14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-13H,1-2H3;
InChIKeyWQWAACCSLMZSDR-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 19994147?
The IUPAC name of CID 19994147 (CID 19994147) is not available.
What is the SMILES notation for CID 19994147?
The canonical SMILES for CID 19994147 is CC1OP(C)OC1(c1ccccc1)c1ccccc1.[B].
What is the InChIKey of CID 19994147?
The InChIKey is WQWAACCSLMZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P.B/c1-13-16(18-19(2)17-13,14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-13H,1-2H3;.
What are the key properties of CID 19994147?
CID 19994147 has a molecular weight of 283.10 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19994147 is sourced from PubChem (CID 19994147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).