CID 87276695

C17H23BN2O2 — CID 87276695

IUPAC—
SMILES[B]C1=CCC=C(N2CCC(CC=C)(C(=O)OCC)CC2)N=C1
InChIInChI=1S/C17H23BN2O2/c1-3-8-17(16(21)22-4-2)9-11-20(12-10-17)15-7-5-6-14(18)13-19-15/h3,6-7,13H,1,4-5,8-12H2,2H3
InChIKeyFSXANEJWOOIADD-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.58
Rot. Bonds5

About CID 87276695

CID 87276695 (PubChem CID 87276695) has the molecular formula C17H23BN2O2 and a molecular weight of 298.19 g/mol.

Molecular Properties

Compound NameCID 87276695
PubChem CID87276695
Molecular FormulaC17H23BN2O2
Molecular Weight298.19 g/mol
Exact Mass298.19
IUPAC Name—
SMILES[B]C1=CCC=C(N2CCC(CC=C)(C(=O)OCC)CC2)N=C1
InChIInChI=1S/C17H23BN2O2/c1-3-8-17(16(21)22-4-2)9-11-20(12-10-17)15-7-5-6-14(18)13-19-15/h3,6-7,13H,1,4-5,8-12H2,2H3
InChIKeyFSXANEJWOOIADD-UHFFFAOYSA-N
XLogP2.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87276695?
The IUPAC name of CID 87276695 (CID 87276695) is not available.
What is the SMILES notation for CID 87276695?
The canonical SMILES for CID 87276695 is [B]C1=CCC=C(N2CCC(CC=C)(C(=O)OCC)CC2)N=C1.
What is the InChIKey of CID 87276695?
The InChIKey is FSXANEJWOOIADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-3-8-17(16(21)22-4-2)9-11-20(12-10-17)15-7-5-6-14(18)13-19-15/h3,6-7,13H,1,4-5,8-12H2,2H3.
What are the key properties of CID 87276695?
CID 87276695 has a molecular weight of 298.19 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87276695 is sourced from PubChem (CID 87276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).