CID 177356026

C12H20BNO2 — CID 177356026

IUPAC—
SMILESCC.[B]C#CCOC1CCN(C(C)=O)CC1
InChIInChI=1S/C10H14BNO2.C2H6/c1-9(13)12-6-3-10(4-7-12)14-8-2-5-11;1-2/h10H,3-4,6-8H2,1H3;1-2H3
InChIKeyUIHYORGWYYNDKH-UHFFFAOYSA-N
MW221.11 g/mol
LogP1.17
Rot. Bonds2

About CID 177356026

CID 177356026 (PubChem CID 177356026) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol.

Molecular Properties

Compound NameCID 177356026
PubChem CID177356026
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name—
SMILESCC.[B]C#CCOC1CCN(C(C)=O)CC1
InChIInChI=1S/C10H14BNO2.C2H6/c1-9(13)12-6-3-10(4-7-12)14-8-2-5-11;1-2/h10H,3-4,6-8H2,1H3;1-2H3
InChIKeyUIHYORGWYYNDKH-UHFFFAOYSA-N
XLogP1.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177356026?
The IUPAC name of CID 177356026 (CID 177356026) is not available.
What is the SMILES notation for CID 177356026?
The canonical SMILES for CID 177356026 is CC.[B]C#CCOC1CCN(C(C)=O)CC1.
What is the InChIKey of CID 177356026?
The InChIKey is UIHYORGWYYNDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2.C2H6/c1-9(13)12-6-3-10(4-7-12)14-8-2-5-11;1-2/h10H,3-4,6-8H2,1H3;1-2H3.
What are the key properties of CID 177356026?
CID 177356026 has a molecular weight of 221.11 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177356026 is sourced from PubChem (CID 177356026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).