CID 172598571

C14H20BNO — CID 172598571

IUPAC—
SMILESCC.CC.[B]c1ccc2c(C)c(O)cnc2c1
InChIInChI=1S/C10H8BNO.2C2H6/c1-6-8-3-2-7(11)4-9(8)12-5-10(6)13;2*1-2/h2-5,13H,1H3;2*1-2H3
InChIKeyKPCWDVXHUDAHCR-UHFFFAOYSA-N
MW229.13 g/mol
LogP3.10
Rot. Bonds

About CID 172598571

CID 172598571 (PubChem CID 172598571) has the molecular formula C14H20BNO and a molecular weight of 229.13 g/mol.

Molecular Properties

Compound NameCID 172598571
PubChem CID172598571
Molecular FormulaC14H20BNO
Molecular Weight229.13 g/mol
Exact Mass229.16
IUPAC Name—
SMILESCC.CC.[B]c1ccc2c(C)c(O)cnc2c1
InChIInChI=1S/C10H8BNO.2C2H6/c1-6-8-3-2-7(11)4-9(8)12-5-10(6)13;2*1-2/h2-5,13H,1H3;2*1-2H3
InChIKeyKPCWDVXHUDAHCR-UHFFFAOYSA-N
XLogP3.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.13
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 172598571?
The IUPAC name of CID 172598571 (CID 172598571) is not available.
What is the SMILES notation for CID 172598571?
The canonical SMILES for CID 172598571 is CC.CC.[B]c1ccc2c(C)c(O)cnc2c1.
What is the InChIKey of CID 172598571?
The InChIKey is KPCWDVXHUDAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO.2C2H6/c1-6-8-3-2-7(11)4-9(8)12-5-10(6)13;2*1-2/h2-5,13H,1H3;2*1-2H3.
What are the key properties of CID 172598571?
CID 172598571 has a molecular weight of 229.13 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172598571 is sourced from PubChem (CID 172598571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).