CID 168972812

C13H22BNO — CID 168972812

IUPAC—
SMILESCC.[B]C(O)(/C=C/C=C\C=C)N1CCCC1
InChIInChI=1S/C11H16BNO.C2H6/c1-2-3-4-5-8-11(12,14)13-9-6-7-10-13;1-2/h2-5,8,14H,1,6-7,9-10H2;1-2H3/b4-3-,8-5+;
InChIKeyOLRXDIIKRASANI-NEAARWFISA-N
MW219.14 g/mol
LogP2.22
Rot. Bonds4

About CID 168972812

CID 168972812 (PubChem CID 168972812) has the molecular formula C13H22BNO and a molecular weight of 219.14 g/mol.

Molecular Properties

Compound NameCID 168972812
PubChem CID168972812
Molecular FormulaC13H22BNO
Molecular Weight219.14 g/mol
Exact Mass219.18
IUPAC Name—
SMILESCC.[B]C(O)(/C=C/C=C\C=C)N1CCCC1
InChIInChI=1S/C11H16BNO.C2H6/c1-2-3-4-5-8-11(12,14)13-9-6-7-10-13;1-2/h2-5,8,14H,1,6-7,9-10H2;1-2H3/b4-3-,8-5+;
InChIKeyOLRXDIIKRASANI-NEAARWFISA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168972812?
The IUPAC name of CID 168972812 (CID 168972812) is not available.
What is the SMILES notation for CID 168972812?
The canonical SMILES for CID 168972812 is CC.[B]C(O)(/C=C/C=C\C=C)N1CCCC1.
What is the InChIKey of CID 168972812?
The InChIKey is OLRXDIIKRASANI-NEAARWFISA-N. The full InChI is InChI=1S/C11H16BNO.C2H6/c1-2-3-4-5-8-11(12,14)13-9-6-7-10-13;1-2/h2-5,8,14H,1,6-7,9-10H2;1-2H3/b4-3-,8-5+;.
What are the key properties of CID 168972812?
CID 168972812 has a molecular weight of 219.14 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168972812 is sourced from PubChem (CID 168972812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).