CID 169213217

C13H18BNO — CID 169213217

IUPAC—
SMILES[B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2
InChIInChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2
InChIKeyLRZBQDFNNTWIMJ-UHFFFAOYSA-N
MW215.10 g/mol
LogP2.02
Rot. Bonds1

About CID 169213217

CID 169213217 (PubChem CID 169213217) has the molecular formula C13H18BNO and a molecular weight of 215.10 g/mol.

Molecular Properties

Compound NameCID 169213217
PubChem CID169213217
Molecular FormulaC13H18BNO
Molecular Weight215.10 g/mol
Exact Mass215.15
IUPAC Name—
SMILES[B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2
InChIInChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2
InChIKeyLRZBQDFNNTWIMJ-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169213217?
The IUPAC name of CID 169213217 (CID 169213217) is not available.
What is the SMILES notation for CID 169213217?
The canonical SMILES for CID 169213217 is [B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2.
What is the InChIKey of CID 169213217?
The InChIKey is LRZBQDFNNTWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2.
What are the key properties of CID 169213217?
CID 169213217 has a molecular weight of 215.10 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169213217 is sourced from PubChem (CID 169213217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).