CID 156741568

C10H14BNO — CID 156741568

IUPAC—
SMILESCC.[B]c1ccnc(OC2CC2)c1
InChIInChI=1S/C8H8BNO.C2H6/c9-6-3-4-10-8(5-6)11-7-1-2-7;1-2/h3-5,7H,1-2H2;1-2H3
InChIKeyXWTVKOMBADGXNX-UHFFFAOYSA-N
MW175.04 g/mol
LogP1.44
Rot. Bonds2

About CID 156741568

CID 156741568 (PubChem CID 156741568) has the molecular formula C10H14BNO and a molecular weight of 175.04 g/mol.

Molecular Properties

Compound NameCID 156741568
PubChem CID156741568
Molecular FormulaC10H14BNO
Molecular Weight175.04 g/mol
Exact Mass175.12
IUPAC Name—
SMILESCC.[B]c1ccnc(OC2CC2)c1
InChIInChI=1S/C8H8BNO.C2H6/c9-6-3-4-10-8(5-6)11-7-1-2-7;1-2/h3-5,7H,1-2H2;1-2H3
InChIKeyXWTVKOMBADGXNX-UHFFFAOYSA-N
XLogP1.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.04
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 156741568?
The IUPAC name of CID 156741568 (CID 156741568) is not available.
What is the SMILES notation for CID 156741568?
The canonical SMILES for CID 156741568 is CC.[B]c1ccnc(OC2CC2)c1.
What is the InChIKey of CID 156741568?
The InChIKey is XWTVKOMBADGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO.C2H6/c9-6-3-4-10-8(5-6)11-7-1-2-7;1-2/h3-5,7H,1-2H2;1-2H3.
What are the key properties of CID 156741568?
CID 156741568 has a molecular weight of 175.04 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156741568 is sourced from PubChem (CID 156741568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).